4-[(3-cyano-2-fluorophenyl)methyl-methylamino]butanoic acid

C13H15FN2O2 — CID 107118788

IUPAC4-[(3-cyano-2-fluorophenyl)methyl-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)Cc1cccc(C#N)c1F
InChIInChI=1S/C13H15FN2O2/c1-16(7-3-6-12(17)18)9-11-5-2-4-10(8-15)13(11)14/h2,4-5H,3,6-7,9H2,1H3,(H,17,18)
InChIKeySNNHARCGALQDIH-UHFFFAOYSA-N
MW250.27 g/mol
LogP1.99
Rot. Bonds6

About 4-[(3-cyano-2-fluorophenyl)methyl-methylamino]butanoic acid

4-[(3-cyano-2-fluorophenyl)methyl-methylamino]butanoic acid (PubChem CID 107118788) has the molecular formula C13H15FN2O2 and a molecular weight of 250.27 g/mol. Its IUPAC name is 4-[(3-cyano-2-fluorophenyl)methyl-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[(3-cyano-2-fluorophenyl)methyl-methylamino]butanoic acid
PubChem CID107118788
Molecular FormulaC13H15FN2O2
Molecular Weight250.27 g/mol
Exact Mass250.11
IUPAC Name4-[(3-cyano-2-fluorophenyl)methyl-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)Cc1cccc(C#N)c1F
InChIInChI=1S/C13H15FN2O2/c1-16(7-3-6-12(17)18)9-11-5-2-4-10(8-15)13(11)14/h2,4-5H,3,6-7,9H2,1H3,(H,17,18)
InChIKeySNNHARCGALQDIH-UHFFFAOYSA-N
XLogP1.99
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.27
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[(3-cyano-2-fluorophenyl)methyl-methylamino]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(3-cyano-2-fluorophenyl)methyl-methylamino]propanoic acid
CID 107118782
2-[(3-cyano-2-fluorophenyl)methyl-methylamino]acetic acid
CID 107118765
4-[(2-fluoro-3-methoxyphenyl)methyl-methylamino]butanoic acid
CID 113453649
2-[(3-cyano-2-fluorophenyl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid
CID 107426085
4-[2-carboxyethyl-[(2-cyanophenyl)methyl]amino]butanoic acid
CID 82327931
4-[(4-cyano-2-fluorophenyl)methyl-methylamino]butanoic acid
CID 55006024
2-[(3-cyano-2-fluorophenyl)methyl-methylamino]butanoic acid
CID 107118791
tert-butyl N-[(3-cyano-2-fluorophenyl)methyl]-N-methylcarbamate
CID 83410756
methyl 3-[(3-cyano-2-fluorophenyl)methyl-ethylamino]propanoate
CID 103912107
3-[(N,2-dimethylanilino)methyl]-2-fluorobenzonitrile
CID 107114943
4-[(2-fluorophenyl)methyl-methylamino]-1-phenylbutan-1-one
CID 60692532
2-fluoro-3-[[methyl-[(3-methylphenyl)methyl]amino]methyl]benzonitrile
CID 103912076

Frequently Asked Questions

What is the IUPAC name of 4-[(3-cyano-2-fluorophenyl)methyl-methylamino]butanoic acid?
The IUPAC name of 4-[(3-cyano-2-fluorophenyl)methyl-methylamino]butanoic acid (CID 107118788) is 4-[(3-cyano-2-fluorophenyl)methyl-methylamino]butanoic acid.
What is the SMILES notation for 4-[(3-cyano-2-fluorophenyl)methyl-methylamino]butanoic acid?
The canonical SMILES for 4-[(3-cyano-2-fluorophenyl)methyl-methylamino]butanoic acid is CN(CCCC(=O)O)Cc1cccc(C#N)c1F.
What is the InChIKey of 4-[(3-cyano-2-fluorophenyl)methyl-methylamino]butanoic acid?
The InChIKey is SNNHARCGALQDIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O2/c1-16(7-3-6-12(17)18)9-11-5-2-4-10(8-15)13(11)14/h2,4-5H,3,6-7,9H2,1H3,(H,17,18).
What are the key properties of 4-[(3-cyano-2-fluorophenyl)methyl-methylamino]butanoic acid?
4-[(3-cyano-2-fluorophenyl)methyl-methylamino]butanoic acid has a molecular weight of 250.27 g/mol, XLogP of 1.99, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-cyano-2-fluorophenyl)methyl-methylamino]butanoic acid is sourced from PubChem (CID 107118788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).