3-[(3S)-3-(difluoromethyl)-3-phenylisoindol-1-yl]cyclopent-2-en-1-one

C20H15F2NO — CID 162414039

IUPAC3-[(3S)-3-(difluoromethyl)-3-phenylisoindol-1-yl]cyclopent-2-en-1-one
SMILESO=C1C=C(C2=N[C@](c3ccccc3)(C(F)F)c3ccccc32)CC1
InChIInChI=1S/C20H15F2NO/c21-19(22)20(14-6-2-1-3-7-14)17-9-5-4-8-16(17)18(23-20)13-10-11-15(24)12-13/h1-9,12,19H,10-11H2/t20-/m0/s1
InChIKeyFTOGOEWGWLHPBM-FQEVSTJZSA-N
MW323.34 g/mol
LogP4.29
Rot. Bonds3

About 3-[(3S)-3-(difluoromethyl)-3-phenylisoindol-1-yl]cyclopent-2-en-1-one

3-[(3S)-3-(difluoromethyl)-3-phenylisoindol-1-yl]cyclopent-2-en-1-one (PubChem CID 162414039) has the molecular formula C20H15F2NO and a molecular weight of 323.34 g/mol. Its IUPAC name is 3-[(3S)-3-(difluoromethyl)-3-phenylisoindol-1-yl]cyclopent-2-en-1-one.

Molecular Properties

Compound Name3-[(3S)-3-(difluoromethyl)-3-phenylisoindol-1-yl]cyclopent-2-en-1-one
PubChem CID162414039
Molecular FormulaC20H15F2NO
Molecular Weight323.34 g/mol
Exact Mass323.11
IUPAC Name3-[(3S)-3-(difluoromethyl)-3-phenylisoindol-1-yl]cyclopent-2-en-1-one
SMILESO=C1C=C(C2=N[C@](c3ccccc3)(C(F)F)c3ccccc32)CC1
InChIInChI=1S/C20H15F2NO/c21-19(22)20(14-6-2-1-3-7-14)17-9-5-4-8-16(17)18(23-20)13-10-11-15(24)12-13/h1-9,12,19H,10-11H2/t20-/m0/s1
InChIKeyFTOGOEWGWLHPBM-FQEVSTJZSA-N
XLogP4.29
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.34
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-methyl-2-phenyl-2-(trifluoromethyl)-3H-pyrrol-4-one
CID 134963711
(3-Methyl-3-phenylisoindol-1-yl)-phenylmethanone
CID 10335626
1-(3,3-Diphenylisoindol-1-yl)ethanone
CID 14570453
3-Phenyl-isoindol-1-one
CID 12233764
3-(Trifluoromethyl)isoindol-1-one
CID 66606621
2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-[2-(trifluoromethyl)phenyl]ethanone
CID 90779371
2-(3-methyl-1H-isoindol-1-yl)-1-[4-(trifluoromethyl)phenyl]ethanone
CID 124030183
3-[4-(Trifluoromethyl)phenyl]pyrazolo[4,3-c]isoquinolin-5-one
CID 140994549
7-[4-(5-fluoro-3H-isoindol-1-yl)cyclohexyl]-3-propan-2-ylideneheptan-2-one
CID 155106458
3-[4-(Trifluoromethyl)phenyl]isoindol-1-one
CID 155385074
2-(4,4,5-Trifluoro-3,3-dimethylisoquinolin-1-yl)cyclohexa-2,5-diene-1,4-dione
CID 156248317
(2Z,4E)-1-(3-methylcyclopentyl)-2-[3-methyl-2-[[1-[2-(2,2,2-trifluoroethyl)phenyl]ethylideneamino]methyl]phenyl]hexa-2,4-dien-1-one
CID 164078975

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-3-(difluoromethyl)-3-phenylisoindol-1-yl]cyclopent-2-en-1-one?
The IUPAC name of 3-[(3S)-3-(difluoromethyl)-3-phenylisoindol-1-yl]cyclopent-2-en-1-one (CID 162414039) is 3-[(3S)-3-(difluoromethyl)-3-phenylisoindol-1-yl]cyclopent-2-en-1-one.
What is the SMILES notation for 3-[(3S)-3-(difluoromethyl)-3-phenylisoindol-1-yl]cyclopent-2-en-1-one?
The canonical SMILES for 3-[(3S)-3-(difluoromethyl)-3-phenylisoindol-1-yl]cyclopent-2-en-1-one is O=C1C=C(C2=N[C@](c3ccccc3)(C(F)F)c3ccccc32)CC1.
What is the InChIKey of 3-[(3S)-3-(difluoromethyl)-3-phenylisoindol-1-yl]cyclopent-2-en-1-one?
The InChIKey is FTOGOEWGWLHPBM-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H15F2NO/c21-19(22)20(14-6-2-1-3-7-14)17-9-5-4-8-16(17)18(23-20)13-10-11-15(24)12-13/h1-9,12,19H,10-11H2/t20-/m0/s1.
What are the key properties of 3-[(3S)-3-(difluoromethyl)-3-phenylisoindol-1-yl]cyclopent-2-en-1-one?
3-[(3S)-3-(difluoromethyl)-3-phenylisoindol-1-yl]cyclopent-2-en-1-one has a molecular weight of 323.34 g/mol, XLogP of 4.29, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-3-(difluoromethyl)-3-phenylisoindol-1-yl]cyclopent-2-en-1-one is sourced from PubChem (CID 162414039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).