1-(4-fluoro-2-methylbenzoyl)pyrrolidine-2-carbonitrile

C13H13FN2O — CID 113399970

IUPAC1-(4-fluoro-2-methylbenzoyl)pyrrolidine-2-carbonitrile
SMILESCc1cc(F)ccc1C(=O)N1CCCC1C#N
InChIInChI=1S/C13H13FN2O/c1-9-7-10(14)4-5-12(9)13(17)16-6-2-3-11(16)8-15/h4-5,7,11H,2-3,6H2,1H3
InChIKeyOEHWIGHLOXNZQQ-UHFFFAOYSA-N
MW232.26 g/mol
LogP2.26
Rot. Bonds1

About 1-(4-fluoro-2-methylbenzoyl)pyrrolidine-2-carbonitrile

1-(4-fluoro-2-methylbenzoyl)pyrrolidine-2-carbonitrile (PubChem CID 113399970) has the molecular formula C13H13FN2O and a molecular weight of 232.26 g/mol. Its IUPAC name is 1-(4-fluoro-2-methylbenzoyl)pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name1-(4-fluoro-2-methylbenzoyl)pyrrolidine-2-carbonitrile
PubChem CID113399970
Molecular FormulaC13H13FN2O
Molecular Weight232.26 g/mol
Exact Mass232.10
IUPAC Name1-(4-fluoro-2-methylbenzoyl)pyrrolidine-2-carbonitrile
SMILESCc1cc(F)ccc1C(=O)N1CCCC1C#N
InChIInChI=1S/C13H13FN2O/c1-9-7-10(14)4-5-12(9)13(17)16-6-2-3-11(16)8-15/h4-5,7,11H,2-3,6H2,1H3
InChIKeyOEHWIGHLOXNZQQ-UHFFFAOYSA-N
XLogP2.26
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.26
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-fluoro-2-iodobenzoyl)pyrrolidine-2-carbonitrile
CID 114029268
1-(4-hydroxy-2-methylbenzoyl)pyrrolidine-2-carbonitrile
CID 107671433
1-(2,3,4-trifluorobenzoyl)pyrrolidine-2-carbonitrile
CID 79016668
1-(4-bromo-2-methoxybenzoyl)pyrrolidine-2-carbonitrile
CID 115369074
azetidin-1-yl-(4-fluoro-2-methylphenyl)methanone
CID 130163592
(4-fluoro-2-methylphenyl)-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]methanone
CID 115745671
azepan-1-yl-(4-fluoro-2-methylphenyl)methanone
CID 112702240
(2,4-dimethyl-1,4-diazepan-1-yl)-(4-fluoro-2-methylphenyl)methanone
CID 114086778
1-(4-fluoro-2-methylbenzoyl)-3-methylpyrrolidine-2-carboxylic acid
CID 102775873
1-(5-bromo-2-hydroxybenzoyl)pyrrolidine-2-carbonitrile
CID 107729572
[(2S,6R)-2,6-dimethylpiperidin-1-yl]-(4-fluoro-2-methylphenyl)methanone
CID 103820381
(4-fluoro-2-methylphenyl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 115745976

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-2-methylbenzoyl)pyrrolidine-2-carbonitrile?
The IUPAC name of 1-(4-fluoro-2-methylbenzoyl)pyrrolidine-2-carbonitrile (CID 113399970) is 1-(4-fluoro-2-methylbenzoyl)pyrrolidine-2-carbonitrile.
What is the SMILES notation for 1-(4-fluoro-2-methylbenzoyl)pyrrolidine-2-carbonitrile?
The canonical SMILES for 1-(4-fluoro-2-methylbenzoyl)pyrrolidine-2-carbonitrile is Cc1cc(F)ccc1C(=O)N1CCCC1C#N.
What is the InChIKey of 1-(4-fluoro-2-methylbenzoyl)pyrrolidine-2-carbonitrile?
The InChIKey is OEHWIGHLOXNZQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O/c1-9-7-10(14)4-5-12(9)13(17)16-6-2-3-11(16)8-15/h4-5,7,11H,2-3,6H2,1H3.
What are the key properties of 1-(4-fluoro-2-methylbenzoyl)pyrrolidine-2-carbonitrile?
1-(4-fluoro-2-methylbenzoyl)pyrrolidine-2-carbonitrile has a molecular weight of 232.26 g/mol, XLogP of 2.26, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-2-methylbenzoyl)pyrrolidine-2-carbonitrile is sourced from PubChem (CID 113399970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).