2-fluoro-6-(3-methyl-4-oxopiperidin-1-yl)benzonitrile

C13H13FN2O — CID 133497507

IUPAC2-fluoro-6-(3-methyl-4-oxopiperidin-1-yl)benzonitrile
SMILESCC1CN(c2cccc(F)c2C#N)CCC1=O
InChIInChI=1S/C13H13FN2O/c1-9-8-16(6-5-13(9)17)12-4-2-3-11(14)10(12)7-15/h2-4,9H,5-6,8H2,1H3
InChIKeyXWNXVWBFMQRQQA-UHFFFAOYSA-N
MW232.26 g/mol
LogP2.11
Rot. Bonds1

About 2-fluoro-6-(3-methyl-4-oxopiperidin-1-yl)benzonitrile

2-fluoro-6-(3-methyl-4-oxopiperidin-1-yl)benzonitrile (PubChem CID 133497507) has the molecular formula C13H13FN2O and a molecular weight of 232.26 g/mol. Its IUPAC name is 2-fluoro-6-(3-methyl-4-oxopiperidin-1-yl)benzonitrile.

Molecular Properties

Compound Name2-fluoro-6-(3-methyl-4-oxopiperidin-1-yl)benzonitrile
PubChem CID133497507
Molecular FormulaC13H13FN2O
Molecular Weight232.26 g/mol
Exact Mass232.10
IUPAC Name2-fluoro-6-(3-methyl-4-oxopiperidin-1-yl)benzonitrile
SMILESCC1CN(c2cccc(F)c2C#N)CCC1=O
InChIInChI=1S/C13H13FN2O/c1-9-8-16(6-5-13(9)17)12-4-2-3-11(14)10(12)7-15/h2-4,9H,5-6,8H2,1H3
InChIKeyXWNXVWBFMQRQQA-UHFFFAOYSA-N
XLogP2.11
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.26
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3R)-3-aminopyrrolidin-1-yl]-6-fluorobenzonitrile
CID 94340829
2-[4-(dimethylamino)piperidin-1-yl]-6-fluorobenzonitrile
CID 78916048
1-(3-bromo-2-methylphenyl)-3-methylpiperidin-4-one
CID 107636204
2-(3,5-dioxopiperazin-1-yl)-6-fluorobenzonitrile
CID 79512638
2-fluoro-6-(3-propylazetidin-1-yl)benzonitrile
CID 79687707
2-[(3aS,7aS)-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-fluorobenzonitrile
CID 139021546
2-fluoro-6-[4-(2-hydroxypropyl)-3-methylpiperazin-1-yl]benzonitrile
CID 56778014
2-fluoro-6-[3-(1-hydroxyethyl)piperidin-1-yl]benzonitrile
CID 133397854
2-fluoro-6-piperazin-1-ylbenzonitrile;hydrochloride
CID 42935470
2-[4-(2,6-dimethylmorpholine-4-carbonyl)piperidin-1-yl]-6-fluorobenzonitrile
CID 56812481
2-[4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-6-fluorobenzonitrile
CID 51245848
2-fluoro-6-(4-methyl-1,4-diazepan-1-yl)benzonitrile
CID 47114120

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-(3-methyl-4-oxopiperidin-1-yl)benzonitrile?
The IUPAC name of 2-fluoro-6-(3-methyl-4-oxopiperidin-1-yl)benzonitrile (CID 133497507) is 2-fluoro-6-(3-methyl-4-oxopiperidin-1-yl)benzonitrile.
What is the SMILES notation for 2-fluoro-6-(3-methyl-4-oxopiperidin-1-yl)benzonitrile?
The canonical SMILES for 2-fluoro-6-(3-methyl-4-oxopiperidin-1-yl)benzonitrile is CC1CN(c2cccc(F)c2C#N)CCC1=O.
What is the InChIKey of 2-fluoro-6-(3-methyl-4-oxopiperidin-1-yl)benzonitrile?
The InChIKey is XWNXVWBFMQRQQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O/c1-9-8-16(6-5-13(9)17)12-4-2-3-11(14)10(12)7-15/h2-4,9H,5-6,8H2,1H3.
What are the key properties of 2-fluoro-6-(3-methyl-4-oxopiperidin-1-yl)benzonitrile?
2-fluoro-6-(3-methyl-4-oxopiperidin-1-yl)benzonitrile has a molecular weight of 232.26 g/mol, XLogP of 2.11, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-(3-methyl-4-oxopiperidin-1-yl)benzonitrile is sourced from PubChem (CID 133497507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).