2-[4-cyano-3-(trifluoromethyl)anilino]-3-methoxypropanoic acid

C12H11F3N2O3 — CID 81078330

IUPAC2-[4-cyano-3-(trifluoromethyl)anilino]-3-methoxypropanoic acid
SMILESCOCC(Nc1ccc(C#N)c(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C12H11F3N2O3/c1-20-6-10(11(18)19)17-8-3-2-7(5-16)9(4-8)12(13,14)15/h2-4,10,17H,6H2,1H3,(H,18,19)
InChIKeyVHEKKTQXMXJAQV-UHFFFAOYSA-N
MW288.23 g/mol
LogP2.09
Rot. Bonds5

About 2-[4-cyano-3-(trifluoromethyl)anilino]-3-methoxypropanoic acid

2-[4-cyano-3-(trifluoromethyl)anilino]-3-methoxypropanoic acid (PubChem CID 81078330) has the molecular formula C12H11F3N2O3 and a molecular weight of 288.23 g/mol. Its IUPAC name is 2-[4-cyano-3-(trifluoromethyl)anilino]-3-methoxypropanoic acid.

Molecular Properties

Compound Name2-[4-cyano-3-(trifluoromethyl)anilino]-3-methoxypropanoic acid
PubChem CID81078330
Molecular FormulaC12H11F3N2O3
Molecular Weight288.23 g/mol
Exact Mass288.07
IUPAC Name2-[4-cyano-3-(trifluoromethyl)anilino]-3-methoxypropanoic acid
SMILESCOCC(Nc1ccc(C#N)c(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C12H11F3N2O3/c1-20-6-10(11(18)19)17-8-3-2-7(5-16)9(4-8)12(13,14)15/h2-4,10,17H,6H2,1H3,(H,18,19)
InChIKeyVHEKKTQXMXJAQV-UHFFFAOYSA-N
XLogP2.09
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.23
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[4-cyano-3-(trifluoromethyl)anilino]-3-methoxypropanoic 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

methyl (2R)-2-[4-cyano-3-(trifluoromethyl)anilino]-3-hydroxypropanoate
CID 66980889
1-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(2R)-1-methoxypropan-2-yl]urea
CID 96518172
(2S)-3-bromo-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide
CID 90327805
4-[(1-ethoxy-3-methylbutan-2-yl)amino]-2-(trifluoromethyl)benzonitrile
CID 103269916
4-(3-methoxypropylamino)-2-(trifluoromethyl)benzonitrile
CID 43153340
(2R)-2-[4-cyano-3-(trifluoromethyl)anilino]-3-hydroxy-2-methylpropanoic acid
CID 66980891
2-(4-bromo-2-cyanoanilino)-3-methoxypropanoic acid
CID 114890227
4-[[(2S)-butan-2-yl]amino]-2-(trifluoromethyl)benzonitrile
CID 69236124
dimethyl (E)-2-[4-cyano-3-(trifluoromethyl)anilino]but-2-enedioate
CID 168567327
2-[[4-cyano-3-(trifluoromethyl)phenyl]sulfamoyl]propanoic acid
CID 65483566
2-amino-N-[4-cyano-3-(trifluoromethyl)phenyl]butanamide
CID 65483963
3-[4-cyano-3-(trifluoromethyl)anilino]-3-oxopropanoic acid
CID 65484763

Frequently Asked Questions

What is the IUPAC name of 2-[4-cyano-3-(trifluoromethyl)anilino]-3-methoxypropanoic acid?
The IUPAC name of 2-[4-cyano-3-(trifluoromethyl)anilino]-3-methoxypropanoic acid (CID 81078330) is 2-[4-cyano-3-(trifluoromethyl)anilino]-3-methoxypropanoic acid.
What is the SMILES notation for 2-[4-cyano-3-(trifluoromethyl)anilino]-3-methoxypropanoic acid?
The canonical SMILES for 2-[4-cyano-3-(trifluoromethyl)anilino]-3-methoxypropanoic acid is COCC(Nc1ccc(C#N)c(C(F)(F)F)c1)C(=O)O.
What is the InChIKey of 2-[4-cyano-3-(trifluoromethyl)anilino]-3-methoxypropanoic acid?
The InChIKey is VHEKKTQXMXJAQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2O3/c1-20-6-10(11(18)19)17-8-3-2-7(5-16)9(4-8)12(13,14)15/h2-4,10,17H,6H2,1H3,(H,18,19).
What are the key properties of 2-[4-cyano-3-(trifluoromethyl)anilino]-3-methoxypropanoic acid?
2-[4-cyano-3-(trifluoromethyl)anilino]-3-methoxypropanoic acid has a molecular weight of 288.23 g/mol, XLogP of 2.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-cyano-3-(trifluoromethyl)anilino]-3-methoxypropanoic acid is sourced from PubChem (CID 81078330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).