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(1S,4S)-3-(heptafluorobutanoyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
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ChemBase ID:
147942
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Molecular Formular:
C14H15F7O2
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Molecular Mass:
348.2565224
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Monoisotopic Mass:
348.09602726
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SMILES and InChIs
SMILES:
C[C@]12CC[C@H](C1(C)C)C(C2=O)C(=O)C(C(C(F)(F)F)(F)F)(F)F
Canonical SMILES:
O=C(C(C(C(F)(F)F)(F)F)(F)F)C1C(=O)[C@@]2(C([C@H]1CC2)(C)C)C
InChI:
InChI=1S/C14H15F7O2/c1-10(2)6-4-5-11(10,3)8(22)7(6)9(23)12(15,16)13(17,18)14(19,20)21/h6-7H,4-5H2,1-3H3/t6-,7?,11+/m0/s1
InChIKey:
PEWOESYEGLBLNR-NSMOOJLNSA-N
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Cite this record
CBID:147942 http://www.chembase.cn/molecule-147942.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(1S,4S)-3-(heptafluorobutanoyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
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IUPAC Traditional name
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(1S,4S)-3-(heptafluorobutanoyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
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Synonyms
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3-(Heptafluorobutyryl)-L-camphor
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3-Heptafluorobutyryl-(-)-camphor
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3-(Perfluorobutyryl)-(-)-camphor
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3-(七氟丁酰)-L-樟脑
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3-七氟丁酰-(-)-樟脑
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3-(全氟丁酰)-(-)-樟脑
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CAS Number
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MDL Number
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Beilstein 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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6.830592
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H Acceptors
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2
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H Donor
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0
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LogD (pH = 5.5)
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5.1312394
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LogD (pH = 7.4)
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4.4904943
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Log P
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5.150904
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Molar Refractivity
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64.681 cm3
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Polarizability
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24.287868 Å3
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Polar Surface Area
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34.14 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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false
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DETAILS
DETAILS
Sigma Aldrich
PATENTS
PATENTS
PubChem Patent
Google Patent