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2,2,3,3,4,4,4-heptafluoro-1-[5-(heptafluoropropyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]butan-1-one
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ChemBase ID:
100032
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Molecular Formular:
C11HF17N2O
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Molecular Mass:
500.1112944
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Monoisotopic Mass:
499.9817424
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SMILES and InChIs
SMILES:
n1c(cc(n1C(=O)C(F)(C(F)(F)C(F)(F)F)F)C(C(C(F)(F)F)(F)F)(F)F)C(F)(F)F
Canonical SMILES:
O=C(C(C(C(F)(F)F)(F)F)(F)F)n1nc(cc1C(C(C(F)(F)F)(F)F)(F)F)C(F)(F)F
InChI:
InChI=1S/C11HF17N2O/c12-5(13,8(19,20)10(23,24)25)3-1-2(7(16,17)18)29-30(3)4(31)6(14,15)9(21,22)11(26,27)28/h1H
InChIKey:
PLAOPRFFRSNPCD-UHFFFAOYSA-N
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Cite this record
CBID:100032 http://www.chembase.cn/molecule-100032.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2,2,3,3,4,4,4-heptafluoro-1-[5-(heptafluoropropyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]butan-1-one
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IUPAC Traditional name
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2,2,3,3,4,4,4-heptafluoro-1-[5-(heptafluoropropyl)-3-(trifluoromethyl)pyrazol-1-yl]butan-1-one
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Synonyms
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1-Heptafluorobutyryl-5(3)-(heptafluoropropyl)-3(5)-(trifluoromethyl)pyrazole
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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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2
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H Donor
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0
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LogD (pH = 5.5)
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5.593687
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LogD (pH = 7.4)
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5.593687
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Log P
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5.593687
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Molar Refractivity
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60.1508 cm3
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Polarizability
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22.146019 Å3
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Polar Surface Area
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34.89 Å2
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Rotatable Bonds
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7
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Lipinski's Rule of Five
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false
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PROPERTIES
PROPERTIES
Safety Information
Bioassay(PubChem)
Storage Warning
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Irritant
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent