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2-(2-amino-5-chloro-4-{[tris(propan-2-yl)silyl]oxy}phenyl)-4-[(2,2,3,3-2H4)cyclopropyl]-1,1,1-trifluorobut-3-yn-2-ol
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ChemBase ID:
159930
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Molecular Formular:
C22H31ClF3NO2Si
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Molecular Mass:
462.0207496
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Monoisotopic Mass:
461.17646811
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SMILES and InChIs
SMILES:
c1c(c(cc(c1N)C(C#CC1CC1)(O)C(F)(F)F)Cl)O[Si](C(C)C)(C(C)C)C(C)C
Canonical SMILES:
Nc1cc(O[Si](C(C)C)(C(C)C)C(C)C)c(cc1C(C(F)(F)F)(C#CC1CC1)O)Cl
InChI:
InChI=1S/C22H31ClF3NO2Si/c1-13(2)30(14(3)4,15(5)6)29-20-12-19(27)17(11-18(20)23)21(28,22(24,25)26)10-9-16-7-8-16/h11-16,28H,7-8,27H2,1-6H3
InChIKey:
ANQURARMFOGDLJ-UHFFFAOYSA-N
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Cite this record
CBID:159930 http://www.chembase.cn/molecule-159930.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-(2-amino-5-chloro-4-{[tris(propan-2-yl)silyl]oxy}phenyl)-4-[(2,2,3,3-2H4)cyclopropyl]-1,1,1-trifluorobut-3-yn-2-ol
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IUPAC Traditional name
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2-{2-amino-5-chloro-4-[(triisopropylsilyl)oxy]phenyl}-4-[(2,2,3,3-2H4)cyclopropyl]-1,1,1-trifluorobut-3-yn-2-ol
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Synonyms
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2-Amino-5-chloro-α-(2-cyclopropyl-d4-ethynyl)-4-isopropylsilyloxy-α-(trifluoromethyl)benzenemethanol
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2-Amino-5-chloro-α-(cyclopropyl-d4-ethynyl)-4-isopropylsilyloxy-α-(trifluoromethyl)benzenemethanol
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CAS Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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TRC
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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8.997896
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H Acceptors
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3
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H Donor
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2
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LogD (pH = 5.5)
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6.0725594
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LogD (pH = 7.4)
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6.062082
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Log P
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6.0729
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Molar Refractivity
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113.2596 cm3
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Polarizability
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44.445347 Å3
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Polar Surface Area
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55.48 Å2
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Rotatable Bonds
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9
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Lipinski's Rule of Five
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false
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PATENTS
PATENTS
PubChem Patent
Google Patent