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4,4,5,5,6,6,7,7,8,9,9,9-dodecafluoro-2-iodo-8-(trifluoromethyl)nonan-1-ol
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ChemBase ID:
98789
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Molecular Formular:
C10H6F15IO
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Molecular Mass:
554.034558
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Monoisotopic Mass:
553.92238611
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SMILES and InChIs
SMILES:
FC(C(C(C(CC(CO)I)(F)F)(F)F)(F)F)(F)C(F)(C(F)(F)F)C(F)(F)F
Canonical SMILES:
OCC(CC(C(C(C(C(C(F)(F)F)(C(F)(F)F)F)(F)F)(F)F)(F)F)(F)F)I
InChI:
InChI=1S/C10H6F15IO/c11-4(12,1-3(26)2-27)6(14,15)8(18,19)7(16,17)5(13,9(20,21)22)10(23,24)25/h3,27H,1-2H2
InChIKey:
MGICORPGWNJZPY-UHFFFAOYSA-N
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Cite this record
CBID:98789 http://www.chembase.cn/molecule-98789.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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4,4,5,5,6,6,7,7,8,9,9,9-dodecafluoro-2-iodo-8-(trifluoromethyl)nonan-1-ol
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IUPAC Traditional name
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4,4,5,5,6,6,7,7,8,9,9,9-dodecafluoro-2-iodo-8-(trifluoromethyl)nonan-1-ol
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Synonyms
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1H,1H,2H,3H,3H-2-Iodoperfluoro(8-methylnonan-1-ol)
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3-(Perfluoro-5-methylhexyl)-2-iodopropanol 97%
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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
Acid pKa
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14.607741
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H Acceptors
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1
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H Donor
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1
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LogD (pH = 5.5)
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5.807313
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LogD (pH = 7.4)
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5.807313
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Log P
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5.807313
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Molar Refractivity
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63.8172 cm3
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Polarizability
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25.219131 Å3
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Polar Surface Area
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20.23 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