(2R)-2-[4-cyano-3-(trifluoromethyl)anilino]-3-hydroxy-2-methylpropanoic acid

C12H11F3N2O3 — CID 66980891

IUPAC(2R)-2-[4-cyano-3-(trifluoromethyl)anilino]-3-hydroxy-2-methylpropanoic acid
SMILESC[C@](CO)(Nc1ccc(C#N)c(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C12H11F3N2O3/c1-11(6-18,10(19)20)17-8-3-2-7(5-16)9(4-8)12(13,14)15/h2-4,17-18H,6H2,1H3,(H,19,20)/t11-/m1/s1
InChIKeyRBUGOEJOXHYCPU-LLVKDONJSA-N
MW288.22 g/mol
LogP1.82
Rot. Bonds4

About (2R)-2-[4-cyano-3-(trifluoromethyl)anilino]-3-hydroxy-2-methylpropanoic acid

(2R)-2-[4-cyano-3-(trifluoromethyl)anilino]-3-hydroxy-2-methylpropanoic acid (PubChem CID 66980891) has the molecular formula C12H11F3N2O3 and a molecular weight of 288.22 g/mol. Its IUPAC name is (2R)-2-[4-cyano-3-(trifluoromethyl)anilino]-3-hydroxy-2-methylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[4-cyano-3-(trifluoromethyl)anilino]-3-hydroxy-2-methylpropanoic acid
PubChem CID66980891
Molecular FormulaC12H11F3N2O3
Molecular Weight288.22 g/mol
Exact Mass288.07
IUPAC Name(2R)-2-[4-cyano-3-(trifluoromethyl)anilino]-3-hydroxy-2-methylpropanoic acid
SMILESC[C@](CO)(Nc1ccc(C#N)c(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C12H11F3N2O3/c1-11(6-18,10(19)20)17-8-3-2-7(5-16)9(4-8)12(13,14)15/h2-4,17-18H,6H2,1H3,(H,19,20)/t11-/m1/s1
InChIKeyRBUGOEJOXHYCPU-LLVKDONJSA-N
XLogP1.82
TPSA93.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.22
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-methylbutanamide
CID 65483573
3-[4-cyano-3-(trifluoromethyl)anilino]-3-oxopropanoic acid
CID 65484763
(2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylbutanamide
CID 130331138
2-[4-cyano-3-(trifluoromethyl)anilino]-3-methoxypropanoic acid
CID 81078330
3-[[4-cyano-3-(trifluoromethyl)anilino]methyl]pentanoic acid
CID 81066678
2-(3-chloro-4-cyanoanilino)-2-methylbutanoic acid
CID 78969308
4-(hydroxyamino)-2-(trifluoromethyl)benzonitrile
CID 59235207
4-(3,3-dimethylbutylamino)-2-(trifluoromethyl)benzonitrile
CID 65483961
N-[4-cyano-3-(trifluoromethyl)phenyl]-4-hydroxybutanamide
CID 79193474
methyl (2R)-2-[4-cyano-3-(trifluoromethyl)anilino]-3-hydroxypropanoate
CID 66980889
4-[4-cyano-3-(trifluoromethyl)anilino]-N,N-dimethylbutanamide
CID 65484163
4-(cyclopropylmethylamino)-2-(trifluoromethyl)benzonitrile
CID 11481851

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-cyano-3-(trifluoromethyl)anilino]-3-hydroxy-2-methylpropanoic acid?
The IUPAC name of (2R)-2-[4-cyano-3-(trifluoromethyl)anilino]-3-hydroxy-2-methylpropanoic acid (CID 66980891) is (2R)-2-[4-cyano-3-(trifluoromethyl)anilino]-3-hydroxy-2-methylpropanoic acid.
What is the SMILES notation for (2R)-2-[4-cyano-3-(trifluoromethyl)anilino]-3-hydroxy-2-methylpropanoic acid?
The canonical SMILES for (2R)-2-[4-cyano-3-(trifluoromethyl)anilino]-3-hydroxy-2-methylpropanoic acid is C[C@](CO)(Nc1ccc(C#N)c(C(F)(F)F)c1)C(=O)O.
What is the InChIKey of (2R)-2-[4-cyano-3-(trifluoromethyl)anilino]-3-hydroxy-2-methylpropanoic acid?
The InChIKey is RBUGOEJOXHYCPU-LLVKDONJSA-N. The full InChI is InChI=1S/C12H11F3N2O3/c1-11(6-18,10(19)20)17-8-3-2-7(5-16)9(4-8)12(13,14)15/h2-4,17-18H,6H2,1H3,(H,19,20)/t11-/m1/s1.
What are the key properties of (2R)-2-[4-cyano-3-(trifluoromethyl)anilino]-3-hydroxy-2-methylpropanoic acid?
(2R)-2-[4-cyano-3-(trifluoromethyl)anilino]-3-hydroxy-2-methylpropanoic acid has a molecular weight of 288.22 g/mol, XLogP of 1.82, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-cyano-3-(trifluoromethyl)anilino]-3-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 66980891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).