methyl (2R)-2-[4-cyano-3-(trifluoromethyl)anilino]-3-hydroxypropanoate

C12H11F3N2O3 — CID 66980889

IUPACmethyl (2R)-2-[4-cyano-3-(trifluoromethyl)anilino]-3-hydroxypropanoate
SMILESCOC(=O)[C@@H](CO)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C12H11F3N2O3/c1-20-11(19)10(6-18)17-8-3-2-7(5-16)9(4-8)12(13,14)15/h2-4,10,17-18H,6H2,1H3/t10-/m1/s1
InChIKeyPPUGAXOEADSMFP-SNVBAGLBSA-N
MW288.23 g/mol
LogP1.52
Rot. Bonds4

About methyl (2R)-2-[4-cyano-3-(trifluoromethyl)anilino]-3-hydroxypropanoate

methyl (2R)-2-[4-cyano-3-(trifluoromethyl)anilino]-3-hydroxypropanoate (PubChem CID 66980889) has the molecular formula C12H11F3N2O3 and a molecular weight of 288.23 g/mol. Its IUPAC name is methyl (2R)-2-[4-cyano-3-(trifluoromethyl)anilino]-3-hydroxypropanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[4-cyano-3-(trifluoromethyl)anilino]-3-hydroxypropanoate
PubChem CID66980889
Molecular FormulaC12H11F3N2O3
Molecular Weight288.23 g/mol
Exact Mass288.07
IUPAC Namemethyl (2R)-2-[4-cyano-3-(trifluoromethyl)anilino]-3-hydroxypropanoate
SMILESCOC(=O)[C@@H](CO)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C12H11F3N2O3/c1-20-11(19)10(6-18)17-8-3-2-7(5-16)9(4-8)12(13,14)15/h2-4,10,17-18H,6H2,1H3/t10-/m1/s1
InChIKeyPPUGAXOEADSMFP-SNVBAGLBSA-N
XLogP1.52
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.23
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl (2R)-2-[4-cyano-3-(trifluoromethyl)anilino]-3-hydroxypropanoate 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-[4-cyano-3-(trifluoromethyl)anilino]-3-methoxypropanoic acid
CID 81078330
4-[[(2S)-1-hydroxypentan-2-yl]amino]-2-(trifluoromethyl)benzonitrile
CID 11161594
methyl 2-(4-cyanoanilino)-3-hydroxypropanoate
CID 62005114
4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2-(trifluoromethyl)benzonitrile
CID 103820032
3-amino-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-methylbutanamide
CID 65483573
4-[[(2S)-butan-2-yl]amino]-2-(trifluoromethyl)benzonitrile
CID 69236124
methyl 3-[[1-[4-cyano-3-(trifluoromethyl)phenyl]-2,2,2-trifluoroethyl]amino]-2-methylpropanoate
CID 11268646
(2S)-3-bromo-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide
CID 90327805
2-amino-N-[4-cyano-3-(trifluoromethyl)phenyl]butanamide
CID 65483963
methylsulfonyl 2-[4-cyano-3-(trifluoromethyl)anilino]-10-hydroxy-10-methylundecanoate
CID 87719620
4-[[1-(4-chlorophenyl)-2-hydroxyethyl]amino]-2-(trifluoromethyl)benzonitrile
CID 133445060
4-[(1-ethoxy-3-methylbutan-2-yl)amino]-2-(trifluoromethyl)benzonitrile
CID 103269916

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[4-cyano-3-(trifluoromethyl)anilino]-3-hydroxypropanoate?
The IUPAC name of methyl (2R)-2-[4-cyano-3-(trifluoromethyl)anilino]-3-hydroxypropanoate (CID 66980889) is methyl (2R)-2-[4-cyano-3-(trifluoromethyl)anilino]-3-hydroxypropanoate.
What is the SMILES notation for methyl (2R)-2-[4-cyano-3-(trifluoromethyl)anilino]-3-hydroxypropanoate?
The canonical SMILES for methyl (2R)-2-[4-cyano-3-(trifluoromethyl)anilino]-3-hydroxypropanoate is COC(=O)[C@@H](CO)Nc1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of methyl (2R)-2-[4-cyano-3-(trifluoromethyl)anilino]-3-hydroxypropanoate?
The InChIKey is PPUGAXOEADSMFP-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H11F3N2O3/c1-20-11(19)10(6-18)17-8-3-2-7(5-16)9(4-8)12(13,14)15/h2-4,10,17-18H,6H2,1H3/t10-/m1/s1.
What are the key properties of methyl (2R)-2-[4-cyano-3-(trifluoromethyl)anilino]-3-hydroxypropanoate?
methyl (2R)-2-[4-cyano-3-(trifluoromethyl)anilino]-3-hydroxypropanoate has a molecular weight of 288.23 g/mol, XLogP of 1.52, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[4-cyano-3-(trifluoromethyl)anilino]-3-hydroxypropanoate is sourced from PubChem (CID 66980889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).