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

C12H11F3N2O3 — CID 66980985

IUPAC2-[4-cyano-2-methyl-3-(trifluoromethyl)anilino]-3-hydroxypropanoic acid
SMILESCc1c(NC(CO)C(=O)O)ccc(C#N)c1C(F)(F)F
InChIInChI=1S/C12H11F3N2O3/c1-6-8(17-9(5-18)11(19)20)3-2-7(4-16)10(6)12(13,14)15/h2-3,9,17-18H,5H2,1H3,(H,19,20)
InChIKeyJBIIAOFYJBVTIW-UHFFFAOYSA-N
MW288.23 g/mol
LogP1.74
Rot. Bonds4

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

2-[4-cyano-2-methyl-3-(trifluoromethyl)anilino]-3-hydroxypropanoic acid (PubChem CID 66980985) has the molecular formula C12H11F3N2O3 and a molecular weight of 288.23 g/mol. Its IUPAC name is 2-[4-cyano-2-methyl-3-(trifluoromethyl)anilino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name2-[4-cyano-2-methyl-3-(trifluoromethyl)anilino]-3-hydroxypropanoic acid
PubChem CID66980985
Molecular FormulaC12H11F3N2O3
Molecular Weight288.23 g/mol
Exact Mass288.07
IUPAC Name2-[4-cyano-2-methyl-3-(trifluoromethyl)anilino]-3-hydroxypropanoic acid
SMILESCc1c(NC(CO)C(=O)O)ccc(C#N)c1C(F)(F)F
InChIInChI=1S/C12H11F3N2O3/c1-6-8(17-9(5-18)11(19)20)3-2-7(4-16)10(6)12(13,14)15/h2-3,9,17-18H,5H2,1H3,(H,19,20)
InChIKeyJBIIAOFYJBVTIW-UHFFFAOYSA-N
XLogP1.74
TPSA93.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.23
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-4-(propylamino)-2-(trifluoromethyl)benzonitrile
CID 143851347
N-[4-cyano-2-methyl-3-(trifluoromethyl)phenyl]-2-methoxy-2-methylbutanamide
CID 155713592
2-[4-cyano-2-methyl-3-(trifluoromethyl)phenyl]imino-3-hydroxypropanoic acid
CID 162563846
4-cyano-N'-[2-(4-cyano-3-iodo-2-methylanilino)-3-hydroxypropanoyl]benzohydrazide
CID 70671857
N'-[2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxypropanoyl]-4-cyanobenzohydrazide
CID 67006268
4-(hydroxymethyl)-2-methyl-3-(trifluoromethyl)benzonitrile
CID 131581484
methyl (2R)-2-[4-cyano-3-(trifluoromethyl)anilino]-3-hydroxypropanoate
CID 66980889
N-[2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxypropanoyl]-4-cyanobenzohydrazide
CID 91308232
4-cyano-2,3-bis(trifluoromethyl)benzoic acid
CID 118815279
2-[4-cyano-3-(trifluoromethyl)anilino]-3-methoxypropanoic acid
CID 81078330
(2R)-2-[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]amino]-4-methylpentanoic acid
CID 120964143
2-cyano-N-[4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]acetamide
CID 168523936

Frequently Asked Questions

What is the IUPAC name of 2-[4-cyano-2-methyl-3-(trifluoromethyl)anilino]-3-hydroxypropanoic acid?
The IUPAC name of 2-[4-cyano-2-methyl-3-(trifluoromethyl)anilino]-3-hydroxypropanoic acid (CID 66980985) is 2-[4-cyano-2-methyl-3-(trifluoromethyl)anilino]-3-hydroxypropanoic acid.
What is the SMILES notation for 2-[4-cyano-2-methyl-3-(trifluoromethyl)anilino]-3-hydroxypropanoic acid?
The canonical SMILES for 2-[4-cyano-2-methyl-3-(trifluoromethyl)anilino]-3-hydroxypropanoic acid is Cc1c(NC(CO)C(=O)O)ccc(C#N)c1C(F)(F)F.
What is the InChIKey of 2-[4-cyano-2-methyl-3-(trifluoromethyl)anilino]-3-hydroxypropanoic acid?
The InChIKey is JBIIAOFYJBVTIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2O3/c1-6-8(17-9(5-18)11(19)20)3-2-7(4-16)10(6)12(13,14)15/h2-3,9,17-18H,5H2,1H3,(H,19,20).
What are the key properties of 2-[4-cyano-2-methyl-3-(trifluoromethyl)anilino]-3-hydroxypropanoic acid?
2-[4-cyano-2-methyl-3-(trifluoromethyl)anilino]-3-hydroxypropanoic acid has a molecular weight of 288.23 g/mol, XLogP of 1.74, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-cyano-2-methyl-3-(trifluoromethyl)anilino]-3-hydroxypropanoic acid is sourced from PubChem (CID 66980985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).