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2-[2-(cyclopropylmethoxy)-4-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
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ChemBase ID:
64997
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Molecular Formular:
C16H22BFO3
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Molecular Mass:
292.1534832
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Monoisotopic Mass:
292.16460318
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SMILES and InChIs
SMILES:
c1c(cc(c(c1)B1OC(C(O1)(C)C)(C)C)OCC1CC1)F
Canonical SMILES:
Fc1ccc(c(c1)OCC1CC1)B1OC(C(O1)(C)C)(C)C
InChI:
InChI=1S/C16H22BFO3/c1-15(2)16(3,4)21-17(20-15)13-8-7-12(18)9-14(13)19-10-11-5-6-11/h7-9,11H,5-6,10H2,1-4H3
InChIKey:
JMYZOCSPIBZDAE-UHFFFAOYSA-N
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Cite this record
CBID:64997 http://www.chembase.cn/molecule-64997.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-[2-(cyclopropylmethoxy)-4-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
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IUPAC Traditional name
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2-[2-(cyclopropylmethoxy)-4-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
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Synonyms
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2-Cyclopropylmethoxy-4-fluorophenylboronic acid pinacol ester
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CAS Number
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MDL 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
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
H Acceptors
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3
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H Donor
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0
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LogD (pH = 5.5)
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4.4971
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LogD (pH = 7.4)
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4.4971
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Log P
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4.4971
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Molar Refractivity
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74.3347 cm3
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Polarizability
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30.974335 Å3
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Polar Surface Area
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27.69 Å2
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Rotatable Bonds
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4
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Lipinski's Rule of Five
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true
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PATENTS
PATENTS
PubChem Patent
Google Patent