3-fluoro-4-[[(5-oxopyrrolidin-3-yl)amino]methyl]benzonitrile

C12H12FN3O — CID 114155898

IUPAC3-fluoro-4-[[(5-oxopyrrolidin-3-yl)amino]methyl]benzonitrile
SMILESN#Cc1ccc(CNC2CNC(=O)C2)c(F)c1
InChIInChI=1S/C12H12FN3O/c13-11-3-8(5-14)1-2-9(11)6-15-10-4-12(17)16-7-10/h1-3,10,15H,4,6-7H2,(H,16,17)
InChIKeySFSJFQSBVMBCJE-UHFFFAOYSA-N
MW233.25 g/mol
LogP0.68
Rot. Bonds3

About 3-fluoro-4-[[(5-oxopyrrolidin-3-yl)amino]methyl]benzonitrile

3-fluoro-4-[[(5-oxopyrrolidin-3-yl)amino]methyl]benzonitrile (PubChem CID 114155898) has the molecular formula C12H12FN3O and a molecular weight of 233.25 g/mol. Its IUPAC name is 3-fluoro-4-[[(5-oxopyrrolidin-3-yl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[[(5-oxopyrrolidin-3-yl)amino]methyl]benzonitrile
PubChem CID114155898
Molecular FormulaC12H12FN3O
Molecular Weight233.25 g/mol
Exact Mass233.10
IUPAC Name3-fluoro-4-[[(5-oxopyrrolidin-3-yl)amino]methyl]benzonitrile
SMILESN#Cc1ccc(CNC2CNC(=O)C2)c(F)c1
InChIInChI=1S/C12H12FN3O/c13-11-3-8(5-14)1-2-9(11)6-15-10-4-12(17)16-7-10/h1-3,10,15H,4,6-7H2,(H,16,17)
InChIKeySFSJFQSBVMBCJE-UHFFFAOYSA-N
XLogP0.68
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.25
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-fluoro-3-[[(6-oxopiperidin-3-yl)amino]methyl]benzonitrile
CID 55244902
4-[[(1,1-dioxothiolan-3-yl)amino]methyl]-3-fluorobenzonitrile
CID 43179437
4-[(2,4-difluoro-5-nitrophenyl)methylamino]pyrrolidin-2-one
CID 106183585
5-[(2-fluoro-4-methoxyphenyl)methylamino]piperidin-2-one
CID 102876412
4-[[(3,3-dimethylcyclohexyl)amino]methyl]-3-fluorobenzonitrile
CID 81422115
3-amino-4-[(5-oxopyrrolidin-3-yl)amino]benzonitrile
CID 106182837
3-fluoro-5-[(5-oxopyrrolidin-3-yl)amino]benzonitrile
CID 106189059
3-[(cyclooctylamino)methyl]-4-fluorobenzonitrile
CID 28575792
N-[(4-cyano-2-fluorophenyl)methyl]-1,1-difluoromethanesulfonamide
CID 63359572
2-[3-[[(5-oxopyrrolidin-3-yl)amino]methyl]phenoxy]acetonitrile
CID 106184192
N-[(4-cyano-2-fluorophenyl)methyl]propane-1-sulfonamide
CID 63359397
3-fluoro-4-[(2-methyl-3-oxopiperazin-1-yl)methyl]benzonitrile
CID 63373269

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[(5-oxopyrrolidin-3-yl)amino]methyl]benzonitrile?
The IUPAC name of 3-fluoro-4-[[(5-oxopyrrolidin-3-yl)amino]methyl]benzonitrile (CID 114155898) is 3-fluoro-4-[[(5-oxopyrrolidin-3-yl)amino]methyl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[[(5-oxopyrrolidin-3-yl)amino]methyl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[[(5-oxopyrrolidin-3-yl)amino]methyl]benzonitrile is N#Cc1ccc(CNC2CNC(=O)C2)c(F)c1.
What is the InChIKey of 3-fluoro-4-[[(5-oxopyrrolidin-3-yl)amino]methyl]benzonitrile?
The InChIKey is SFSJFQSBVMBCJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O/c13-11-3-8(5-14)1-2-9(11)6-15-10-4-12(17)16-7-10/h1-3,10,15H,4,6-7H2,(H,16,17).
What are the key properties of 3-fluoro-4-[[(5-oxopyrrolidin-3-yl)amino]methyl]benzonitrile?
3-fluoro-4-[[(5-oxopyrrolidin-3-yl)amino]methyl]benzonitrile has a molecular weight of 233.25 g/mol, XLogP of 0.68, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[[(5-oxopyrrolidin-3-yl)amino]methyl]benzonitrile is sourced from PubChem (CID 114155898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).