2-[1-(3,4-difluorobenzoyl)piperidine-3-carbonyl]benzonitrile

C20H16F2N2O2 — CID 146544083

IUPAC2-[1-(3,4-difluorobenzoyl)piperidine-3-carbonyl]benzonitrile
SMILESN#Cc1ccccc1C(=O)C1CCCN(C(=O)c2ccc(F)c(F)c2)C1
InChIInChI=1S/C20H16F2N2O2/c21-17-8-7-13(10-18(17)22)20(26)24-9-3-5-15(12-24)19(25)16-6-2-1-4-14(16)11-23/h1-2,4,6-8,10,15H,3,5,9,12H2
InChIKeyGICSPPMLKWOQOJ-UHFFFAOYSA-N
MW354.36 g/mol
LogP3.57
Rot. Bonds3

About 2-[1-(3,4-difluorobenzoyl)piperidine-3-carbonyl]benzonitrile

2-[1-(3,4-difluorobenzoyl)piperidine-3-carbonyl]benzonitrile (PubChem CID 146544083) has the molecular formula C20H16F2N2O2 and a molecular weight of 354.36 g/mol. Its IUPAC name is 2-[1-(3,4-difluorobenzoyl)piperidine-3-carbonyl]benzonitrile.

Molecular Properties

Compound Name2-[1-(3,4-difluorobenzoyl)piperidine-3-carbonyl]benzonitrile
PubChem CID146544083
Molecular FormulaC20H16F2N2O2
Molecular Weight354.36 g/mol
Exact Mass354.12
IUPAC Name2-[1-(3,4-difluorobenzoyl)piperidine-3-carbonyl]benzonitrile
SMILESN#Cc1ccccc1C(=O)C1CCCN(C(=O)c2ccc(F)c(F)c2)C1
InChIInChI=1S/C20H16F2N2O2/c21-17-8-7-13(10-18(17)22)20(26)24-9-3-5-15(12-24)19(25)16-6-2-1-4-14(16)11-23/h1-2,4,6-8,10,15H,3,5,9,12H2
InChIKeyGICSPPMLKWOQOJ-UHFFFAOYSA-N
XLogP3.57
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[1-(3,4-difluorobenzoyl)piperidin-3-yl]-[4-[(2-methylpropan-2-yl)oxy]phenyl]methanone
CID 146542184
methyl 1-(3,4-difluorobenzoyl)piperidine-3-carboxylate
CID 78919125
methyl (3S)-1-(3,4-difluorobenzoyl)piperidine-3-carboxylate
CID 78919478
4-(1-benzoylpiperidine-3-carbonyl)benzonitrile
CID 142430135
1-[2-[(3S)-3-(3-fluoro-4-methoxybenzoyl)piperidine-1-carbonyl]phenyl]ethanone
CID 42527385
(4-chlorophenyl)-[1-(2-methylbenzoyl)piperidin-3-yl]methanone
CID 110289382
(3,4-difluorophenyl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 43422289
(3,4-dimethoxyphenyl)-[1-(3-fluoro-4-methoxybenzoyl)piperidin-3-yl]methanone
CID 45188321
N-(2-aminoethyl)-1-(3,4-difluorobenzoyl)piperidine-3-carboxamide;hydrochloride
CID 119481696
2-[(3S)-3-[2-(2-fluorophenyl)ethyl]piperidine-1-carbonyl]benzonitrile
CID 95463717
(4-fluorophenyl)-[1-(3-methylbenzoyl)piperidin-3-yl]methanone
CID 110394780
2-[(3R)-3-[2-(2,4-difluorophenyl)ethyl]piperidine-1-carbonyl]benzonitrile
CID 95532328

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,4-difluorobenzoyl)piperidine-3-carbonyl]benzonitrile?
The IUPAC name of 2-[1-(3,4-difluorobenzoyl)piperidine-3-carbonyl]benzonitrile (CID 146544083) is 2-[1-(3,4-difluorobenzoyl)piperidine-3-carbonyl]benzonitrile.
What is the SMILES notation for 2-[1-(3,4-difluorobenzoyl)piperidine-3-carbonyl]benzonitrile?
The canonical SMILES for 2-[1-(3,4-difluorobenzoyl)piperidine-3-carbonyl]benzonitrile is N#Cc1ccccc1C(=O)C1CCCN(C(=O)c2ccc(F)c(F)c2)C1.
What is the InChIKey of 2-[1-(3,4-difluorobenzoyl)piperidine-3-carbonyl]benzonitrile?
The InChIKey is GICSPPMLKWOQOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2N2O2/c21-17-8-7-13(10-18(17)22)20(26)24-9-3-5-15(12-24)19(25)16-6-2-1-4-14(16)11-23/h1-2,4,6-8,10,15H,3,5,9,12H2.
What are the key properties of 2-[1-(3,4-difluorobenzoyl)piperidine-3-carbonyl]benzonitrile?
2-[1-(3,4-difluorobenzoyl)piperidine-3-carbonyl]benzonitrile has a molecular weight of 354.36 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,4-difluorobenzoyl)piperidine-3-carbonyl]benzonitrile is sourced from PubChem (CID 146544083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).