4-(3-fluoro-4-oxopiperidine-1-carbonyl)benzonitrile

C13H11FN2O2 — CID 11357017

IUPAC4-(3-fluoro-4-oxopiperidine-1-carbonyl)benzonitrile
SMILESN#Cc1ccc(C(=O)N2CCC(=O)C(F)C2)cc1
InChIInChI=1S/C13H11FN2O2/c14-11-8-16(6-5-12(11)17)13(18)10-3-1-9(7-15)2-4-10/h1-4,11H,5-6,8H2
InChIKeyLGTWNCIFQOMDCP-UHFFFAOYSA-N
MW246.24 g/mol
LogP1.31
Rot. Bonds1

About 4-(3-fluoro-4-oxopiperidine-1-carbonyl)benzonitrile

4-(3-fluoro-4-oxopiperidine-1-carbonyl)benzonitrile (PubChem CID 11357017) has the molecular formula C13H11FN2O2 and a molecular weight of 246.24 g/mol. Its IUPAC name is 4-(3-fluoro-4-oxopiperidine-1-carbonyl)benzonitrile.

Molecular Properties

Compound Name4-(3-fluoro-4-oxopiperidine-1-carbonyl)benzonitrile
PubChem CID11357017
Molecular FormulaC13H11FN2O2
Molecular Weight246.24 g/mol
Exact Mass246.08
IUPAC Name4-(3-fluoro-4-oxopiperidine-1-carbonyl)benzonitrile
SMILESN#Cc1ccc(C(=O)N2CCC(=O)C(F)C2)cc1
InChIInChI=1S/C13H11FN2O2/c14-11-8-16(6-5-12(11)17)13(18)10-3-1-9(7-15)2-4-10/h1-4,11H,5-6,8H2
InChIKeyLGTWNCIFQOMDCP-UHFFFAOYSA-N
XLogP1.31
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.24
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 63396004
4-[3-(methylamino)piperidine-1-carbonyl]benzonitrile
CID 62534463
4-(3-oxopiperazine-1-carbonyl)benzonitrile
CID 24699494
4-(1-benzoylpiperidine-3-carbonyl)benzonitrile
CID 142430135
methyl (3S)-1-(4-cyanobenzoyl)piperidine-3-carboxylate
CID 78919442
4-(7-oxo-1,4,8-oxadiazecane-4-carbonyl)benzonitrile
CID 110200973
4-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidine-1-carbonyl]benzonitrile
CID 91910268
(3S,4S)-1-(4-cyanobenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120949197
4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidine-1-carbonyl]benzonitrile
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CID 131703865

Frequently Asked Questions

What is the IUPAC name of 4-(3-fluoro-4-oxopiperidine-1-carbonyl)benzonitrile?
The IUPAC name of 4-(3-fluoro-4-oxopiperidine-1-carbonyl)benzonitrile (CID 11357017) is 4-(3-fluoro-4-oxopiperidine-1-carbonyl)benzonitrile.
What is the SMILES notation for 4-(3-fluoro-4-oxopiperidine-1-carbonyl)benzonitrile?
The canonical SMILES for 4-(3-fluoro-4-oxopiperidine-1-carbonyl)benzonitrile is N#Cc1ccc(C(=O)N2CCC(=O)C(F)C2)cc1.
What is the InChIKey of 4-(3-fluoro-4-oxopiperidine-1-carbonyl)benzonitrile?
The InChIKey is LGTWNCIFQOMDCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN2O2/c14-11-8-16(6-5-12(11)17)13(18)10-3-1-9(7-15)2-4-10/h1-4,11H,5-6,8H2.
What are the key properties of 4-(3-fluoro-4-oxopiperidine-1-carbonyl)benzonitrile?
4-(3-fluoro-4-oxopiperidine-1-carbonyl)benzonitrile has a molecular weight of 246.24 g/mol, XLogP of 1.31, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluoro-4-oxopiperidine-1-carbonyl)benzonitrile is sourced from PubChem (CID 11357017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).