3-(4,4,4-trifluoro-1-oxo-1-phenylbutan-2-yl)benzonitrile

C17H12F3NO — CID 102107128

IUPAC3-(4,4,4-trifluoro-1-oxo-1-phenylbutan-2-yl)benzonitrile
SMILESN#Cc1cccc(C(CC(F)(F)F)C(=O)c2ccccc2)c1
InChIInChI=1S/C17H12F3NO/c18-17(19,20)10-15(14-8-4-5-12(9-14)11-21)16(22)13-6-2-1-3-7-13/h1-9,15H,10H2
InChIKeyIPBPOKJCVBCABY-UHFFFAOYSA-N
MW303.28 g/mol
LogP4.48
Rot. Bonds4

About 3-(4,4,4-trifluoro-1-oxo-1-phenylbutan-2-yl)benzonitrile

3-(4,4,4-trifluoro-1-oxo-1-phenylbutan-2-yl)benzonitrile (PubChem CID 102107128) has the molecular formula C17H12F3NO and a molecular weight of 303.28 g/mol. Its IUPAC name is 3-(4,4,4-trifluoro-1-oxo-1-phenylbutan-2-yl)benzonitrile.

Molecular Properties

Compound Name3-(4,4,4-trifluoro-1-oxo-1-phenylbutan-2-yl)benzonitrile
PubChem CID102107128
Molecular FormulaC17H12F3NO
Molecular Weight303.28 g/mol
Exact Mass303.09
IUPAC Name3-(4,4,4-trifluoro-1-oxo-1-phenylbutan-2-yl)benzonitrile
SMILESN#Cc1cccc(C(CC(F)(F)F)C(=O)c2ccccc2)c1
InChIInChI=1S/C17H12F3NO/c18-17(19,20)10-15(14-8-4-5-12(9-14)11-21)16(22)13-6-2-1-3-7-13/h1-9,15H,10H2
InChIKeyIPBPOKJCVBCABY-UHFFFAOYSA-N
XLogP4.48
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(1,4-dioxo-1,4-diphenylbutan-2-yl)benzonitrile
CID 13223976
(2S)-4,4,4-trifluoro-1-(4-methoxyphenyl)-2-phenylbutan-1-one
CID 129404550
2-(4-cyanophenyl)-4,4,4-trifluorobutanoic acid
CID 175737295
2-(3-cyanophenyl)pentanoic acid
CID 83042428
3-(azanylidyne(113C)methyl)(13C)benzoic acid
CID 76973042
4,4,4-trifluoro-2-phenylbutanoic acid
CID 59415192
3-cyanobenzoic acid;silver
CID 88821173
3-(3,3,4,4,4-pentafluoro-1-hydroxybutyl)benzonitrile
CID 156765987
3-(5,5,5-trifluoro-1-hydroxypentyl)benzonitrile
CID 115515722
4,4-dimethyl-1,2-diphenylpentan-1-one
CID 78133328
3-[hydroxy(phenyl)methyl]benzonitrile
CID 19003636
(2R)-1,2-bis(4-chlorophenyl)-4,4,4-trifluorobutan-1-one
CID 164684484

Frequently Asked Questions

What is the IUPAC name of 3-(4,4,4-trifluoro-1-oxo-1-phenylbutan-2-yl)benzonitrile?
The IUPAC name of 3-(4,4,4-trifluoro-1-oxo-1-phenylbutan-2-yl)benzonitrile (CID 102107128) is 3-(4,4,4-trifluoro-1-oxo-1-phenylbutan-2-yl)benzonitrile.
What is the SMILES notation for 3-(4,4,4-trifluoro-1-oxo-1-phenylbutan-2-yl)benzonitrile?
The canonical SMILES for 3-(4,4,4-trifluoro-1-oxo-1-phenylbutan-2-yl)benzonitrile is N#Cc1cccc(C(CC(F)(F)F)C(=O)c2ccccc2)c1.
What is the InChIKey of 3-(4,4,4-trifluoro-1-oxo-1-phenylbutan-2-yl)benzonitrile?
The InChIKey is IPBPOKJCVBCABY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3NO/c18-17(19,20)10-15(14-8-4-5-12(9-14)11-21)16(22)13-6-2-1-3-7-13/h1-9,15H,10H2.
What are the key properties of 3-(4,4,4-trifluoro-1-oxo-1-phenylbutan-2-yl)benzonitrile?
3-(4,4,4-trifluoro-1-oxo-1-phenylbutan-2-yl)benzonitrile has a molecular weight of 303.28 g/mol, XLogP of 4.48, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4,4-trifluoro-1-oxo-1-phenylbutan-2-yl)benzonitrile is sourced from PubChem (CID 102107128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).