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

C12H13FN2O2 — CID 107882873

IUPAC4-[(3-cyano-4-fluorophenyl)methylamino]butanoic acid
SMILESN#Cc1cc(CNCCCC(=O)O)ccc1F
InChIInChI=1S/C12H13FN2O2/c13-11-4-3-9(6-10(11)7-14)8-15-5-1-2-12(16)17/h3-4,6,15H,1-2,5,8H2,(H,16,17)
InChIKeyQJCBPXCRZNIMJY-UHFFFAOYSA-N
MW236.25 g/mol
LogP1.65
Rot. Bonds6

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

4-[(3-cyano-4-fluorophenyl)methylamino]butanoic acid (PubChem CID 107882873) has the molecular formula C12H13FN2O2 and a molecular weight of 236.25 g/mol. Its IUPAC name is 4-[(3-cyano-4-fluorophenyl)methylamino]butanoic acid.

Molecular Properties

Compound Name4-[(3-cyano-4-fluorophenyl)methylamino]butanoic acid
PubChem CID107882873
Molecular FormulaC12H13FN2O2
Molecular Weight236.25 g/mol
Exact Mass236.10
IUPAC Name4-[(3-cyano-4-fluorophenyl)methylamino]butanoic acid
SMILESN#Cc1cc(CNCCCC(=O)O)ccc1F
InChIInChI=1S/C12H13FN2O2/c13-11-4-3-9(6-10(11)7-14)8-15-5-1-2-12(16)17/h3-4,6,15H,1-2,5,8H2,(H,16,17)
InChIKeyQJCBPXCRZNIMJY-UHFFFAOYSA-N
XLogP1.65
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.25
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[(3-cyano-4-fluorophenyl)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

2-fluoro-5-[(hex-5-ynylamino)methyl]benzonitrile
CID 114158527
2-fluoro-5-[(3-methylsulfanylpropylamino)methyl]benzonitrile
CID 107880243
2-fluoro-5-[[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methyl]benzonitrile
CID 103758301
2-fluoro-5-[(4-methylsulfanylbutylamino)methyl]benzonitrile
CID 114012155
5-[(3-cyclopropylpropylamino)methyl]-2-fluorobenzonitrile
CID 114012165
5-[(3,3-dimethylbutylamino)methyl]-2-fluorobenzonitrile
CID 107880474
N-[2-[(3-cyano-4-fluorophenyl)methylamino]ethyl]methanesulfonamide
CID 107880066
2-fluoro-5-[(pent-3-ynylamino)methyl]benzonitrile
CID 107880493
5-[(2-cyclopropylethylamino)methyl]-2-fluorobenzonitrile
CID 107880286
N-[(3-cyano-4-fluorophenyl)methyl]formamide
CID 87090895
5-[(2-ethylsulfinylethylamino)methyl]-2-fluorobenzonitrile
CID 114012158
2-fluoro-5-[(4-imidazol-1-ylbutylamino)methyl]benzonitrile
CID 107880172

Frequently Asked Questions

What is the IUPAC name of 4-[(3-cyano-4-fluorophenyl)methylamino]butanoic acid?
The IUPAC name of 4-[(3-cyano-4-fluorophenyl)methylamino]butanoic acid (CID 107882873) is 4-[(3-cyano-4-fluorophenyl)methylamino]butanoic acid.
What is the SMILES notation for 4-[(3-cyano-4-fluorophenyl)methylamino]butanoic acid?
The canonical SMILES for 4-[(3-cyano-4-fluorophenyl)methylamino]butanoic acid is N#Cc1cc(CNCCCC(=O)O)ccc1F.
What is the InChIKey of 4-[(3-cyano-4-fluorophenyl)methylamino]butanoic acid?
The InChIKey is QJCBPXCRZNIMJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O2/c13-11-4-3-9(6-10(11)7-14)8-15-5-1-2-12(16)17/h3-4,6,15H,1-2,5,8H2,(H,16,17).
What are the key properties of 4-[(3-cyano-4-fluorophenyl)methylamino]butanoic acid?
4-[(3-cyano-4-fluorophenyl)methylamino]butanoic acid has a molecular weight of 236.25 g/mol, XLogP of 1.65, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-cyano-4-fluorophenyl)methylamino]butanoic acid is sourced from PubChem (CID 107882873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).