2-fluoro-4-(2-oxo-5-propan-2-ylpyrrolidin-1-yl)benzonitrile

C14H15FN2O — CID 67953118

IUPAC2-fluoro-4-(2-oxo-5-propan-2-ylpyrrolidin-1-yl)benzonitrile
SMILESCC(C)C1CCC(=O)N1c1ccc(C#N)c(F)c1
InChIInChI=1S/C14H15FN2O/c1-9(2)13-5-6-14(18)17(13)11-4-3-10(8-16)12(15)7-11/h3-4,7,9,13H,5-6H2,1-2H3
InChIKeyUPHFZAWFFCOKTD-UHFFFAOYSA-N
MW246.28 g/mol
LogP2.85
Rot. Bonds2

About 2-fluoro-4-(2-oxo-5-propan-2-ylpyrrolidin-1-yl)benzonitrile

2-fluoro-4-(2-oxo-5-propan-2-ylpyrrolidin-1-yl)benzonitrile (PubChem CID 67953118) has the molecular formula C14H15FN2O and a molecular weight of 246.28 g/mol. Its IUPAC name is 2-fluoro-4-(2-oxo-5-propan-2-ylpyrrolidin-1-yl)benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-(2-oxo-5-propan-2-ylpyrrolidin-1-yl)benzonitrile
PubChem CID67953118
Molecular FormulaC14H15FN2O
Molecular Weight246.28 g/mol
Exact Mass246.12
IUPAC Name2-fluoro-4-(2-oxo-5-propan-2-ylpyrrolidin-1-yl)benzonitrile
SMILESCC(C)C1CCC(=O)N1c1ccc(C#N)c(F)c1
InChIInChI=1S/C14H15FN2O/c1-9(2)13-5-6-14(18)17(13)11-4-3-10(8-16)12(15)7-11/h3-4,7,9,13H,5-6H2,1-2H3
InChIKeyUPHFZAWFFCOKTD-UHFFFAOYSA-N
XLogP2.85
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.28
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(2-oxo-5-propan-2-ylpyrrolidin-1-yl)benzonitrile?
The IUPAC name of 2-fluoro-4-(2-oxo-5-propan-2-ylpyrrolidin-1-yl)benzonitrile (CID 67953118) is 2-fluoro-4-(2-oxo-5-propan-2-ylpyrrolidin-1-yl)benzonitrile.
What is the SMILES notation for 2-fluoro-4-(2-oxo-5-propan-2-ylpyrrolidin-1-yl)benzonitrile?
The canonical SMILES for 2-fluoro-4-(2-oxo-5-propan-2-ylpyrrolidin-1-yl)benzonitrile is CC(C)C1CCC(=O)N1c1ccc(C#N)c(F)c1.
What is the InChIKey of 2-fluoro-4-(2-oxo-5-propan-2-ylpyrrolidin-1-yl)benzonitrile?
The InChIKey is UPHFZAWFFCOKTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2O/c1-9(2)13-5-6-14(18)17(13)11-4-3-10(8-16)12(15)7-11/h3-4,7,9,13H,5-6H2,1-2H3.
What are the key properties of 2-fluoro-4-(2-oxo-5-propan-2-ylpyrrolidin-1-yl)benzonitrile?
2-fluoro-4-(2-oxo-5-propan-2-ylpyrrolidin-1-yl)benzonitrile has a molecular weight of 246.28 g/mol, XLogP of 2.85, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(2-oxo-5-propan-2-ylpyrrolidin-1-yl)benzonitrile is sourced from PubChem (CID 67953118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).