2-(4-cyano-2-fluoroanilino)-4-methoxybutanoic acid

C12H13FN2O3 — CID 62478283

IUPAC2-(4-cyano-2-fluoroanilino)-4-methoxybutanoic acid
SMILESCOCCC(Nc1ccc(C#N)cc1F)C(=O)O
InChIInChI=1S/C12H13FN2O3/c1-18-5-4-11(12(16)17)15-10-3-2-8(7-14)6-9(10)13/h2-3,6,11,15H,4-5H2,1H3,(H,16,17)
InChIKeyIFZMFNPBUUMVBH-UHFFFAOYSA-N
MW252.24 g/mol
LogP1.60
Rot. Bonds6

About 2-(4-cyano-2-fluoroanilino)-4-methoxybutanoic acid

2-(4-cyano-2-fluoroanilino)-4-methoxybutanoic acid (PubChem CID 62478283) has the molecular formula C12H13FN2O3 and a molecular weight of 252.24 g/mol. Its IUPAC name is 2-(4-cyano-2-fluoroanilino)-4-methoxybutanoic acid.

Molecular Properties

Compound Name2-(4-cyano-2-fluoroanilino)-4-methoxybutanoic acid
PubChem CID62478283
Molecular FormulaC12H13FN2O3
Molecular Weight252.24 g/mol
Exact Mass252.09
IUPAC Name2-(4-cyano-2-fluoroanilino)-4-methoxybutanoic acid
SMILESCOCCC(Nc1ccc(C#N)cc1F)C(=O)O
InChIInChI=1S/C12H13FN2O3/c1-18-5-4-11(12(16)17)15-10-3-2-8(7-14)6-9(10)13/h2-3,6,11,15H,4-5H2,1H3,(H,16,17)
InChIKeyIFZMFNPBUUMVBH-UHFFFAOYSA-N
XLogP1.60
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.24
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-(4-cyano-2-fluoroanilino)-4-methoxybutanoic 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-(2-cyano-3-fluoroanilino)-4-methoxybutanoic acid
CID 79513203
2-(4-cyano-2-fluoroanilino)propanoic acid
CID 43656940
3-fluoro-4-[(4-hydroxy-1-methoxybutan-2-yl)amino]benzonitrile
CID 106158221
2-[(2-cyano-4-fluorophenyl)carbamoylamino]-4-methoxybutanoic acid
CID 82683479
2-(4-cyano-2-fluoroanilino)propanamide
CID 43657192
3-(4-cyano-2-fluoroanilino)butanamide
CID 115685019
3-fluoro-4-(propan-2-ylamino)benzonitrile
CID 43656980
2-[(3-cyanophenyl)carbamoylamino]-4-methoxybutanoic acid
CID 62478436
2-(4-cyano-2-fluorophenoxy)-3-methoxypropanoic acid
CID 107670033
2-(2-chloro-5-cyanoanilino)pentanoic acid
CID 83041858
N-(4-cyano-2-fluorophenyl)acetamide
CID 11344323
5-amino-N-(4-cyano-2-fluorophenyl)-2-methylpentanamide
CID 104685438

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyano-2-fluoroanilino)-4-methoxybutanoic acid?
The IUPAC name of 2-(4-cyano-2-fluoroanilino)-4-methoxybutanoic acid (CID 62478283) is 2-(4-cyano-2-fluoroanilino)-4-methoxybutanoic acid.
What is the SMILES notation for 2-(4-cyano-2-fluoroanilino)-4-methoxybutanoic acid?
The canonical SMILES for 2-(4-cyano-2-fluoroanilino)-4-methoxybutanoic acid is COCCC(Nc1ccc(C#N)cc1F)C(=O)O.
What is the InChIKey of 2-(4-cyano-2-fluoroanilino)-4-methoxybutanoic acid?
The InChIKey is IFZMFNPBUUMVBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O3/c1-18-5-4-11(12(16)17)15-10-3-2-8(7-14)6-9(10)13/h2-3,6,11,15H,4-5H2,1H3,(H,16,17).
What are the key properties of 2-(4-cyano-2-fluoroanilino)-4-methoxybutanoic acid?
2-(4-cyano-2-fluoroanilino)-4-methoxybutanoic acid has a molecular weight of 252.24 g/mol, XLogP of 1.60, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyano-2-fluoroanilino)-4-methoxybutanoic acid is sourced from PubChem (CID 62478283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).