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

C12H9F3N2O3 — CID 114898911

IUPAC3-[2-cyano-4-(trifluoromethyl)anilino]-2-methyl-3-oxopropanoic acid
SMILESCC(C(=O)O)C(=O)Nc1ccc(C(F)(F)F)cc1C#N
InChIInChI=1S/C12H9F3N2O3/c1-6(11(19)20)10(18)17-9-3-2-8(12(13,14)15)4-7(9)5-16/h2-4,6H,1H3,(H,17,18)(H,19,20)
InChIKeyDLFQYEFDXWDPTB-UHFFFAOYSA-N
MW286.21 g/mol
LogP2.24
Rot. Bonds3

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

3-[2-cyano-4-(trifluoromethyl)anilino]-2-methyl-3-oxopropanoic acid (PubChem CID 114898911) has the molecular formula C12H9F3N2O3 and a molecular weight of 286.21 g/mol. Its IUPAC name is 3-[2-cyano-4-(trifluoromethyl)anilino]-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[2-cyano-4-(trifluoromethyl)anilino]-2-methyl-3-oxopropanoic acid
PubChem CID114898911
Molecular FormulaC12H9F3N2O3
Molecular Weight286.21 g/mol
Exact Mass286.06
IUPAC Name3-[2-cyano-4-(trifluoromethyl)anilino]-2-methyl-3-oxopropanoic acid
SMILESCC(C(=O)O)C(=O)Nc1ccc(C(F)(F)F)cc1C#N
InChIInChI=1S/C12H9F3N2O3/c1-6(11(19)20)10(18)17-9-3-2-8(12(13,14)15)4-7(9)5-16/h2-4,6H,1H3,(H,17,18)(H,19,20)
InChIKeyDLFQYEFDXWDPTB-UHFFFAOYSA-N
XLogP2.24
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.21
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-[2-cyano-4-(trifluoromethyl)phenyl]acetamide
CID 67798826
(2S)-2-amino-N-[2-cyano-4-(trifluoromethyl)phenyl]butanamide
CID 103930468
3-[2-cyano-4-(trifluoromethyl)anilino]-2-methylbutanoic acid
CID 115911108
N-[2-cyano-4-(trifluoromethyl)phenyl]propanamide
CID 112556165
2-[[2-cyano-4-(trifluoromethyl)phenyl]carbamoylamino]acetic acid
CID 115911428
N-[2-cyano-4-(trifluoromethyl)phenyl]-3-(propan-2-ylamino)propanamide
CID 115911205
2-amino-N-[2-cyano-4-(trifluoromethyl)phenyl]-4-methoxybutanamide
CID 115911190
2-[2-cyano-4-(trifluoromethyl)anilino]-2-methylpropanoic acid
CID 61264554
2-chloro-N-[2-cyano-4-(trifluoromethyl)phenyl]acetamide
CID 112556074
methyl 2-[2-cyano-4-(trifluoromethyl)anilino]propanoate
CID 61497788
3-[2-cyano-4-(trifluoromethyl)anilino]propanoic acid
CID 43331025
N-[2-cyano-4-(trifluoromethyl)phenyl]-3-methoxypropanamide
CID 112556172

Frequently Asked Questions

What is the IUPAC name of 3-[2-cyano-4-(trifluoromethyl)anilino]-2-methyl-3-oxopropanoic acid?
The IUPAC name of 3-[2-cyano-4-(trifluoromethyl)anilino]-2-methyl-3-oxopropanoic acid (CID 114898911) is 3-[2-cyano-4-(trifluoromethyl)anilino]-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 3-[2-cyano-4-(trifluoromethyl)anilino]-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 3-[2-cyano-4-(trifluoromethyl)anilino]-2-methyl-3-oxopropanoic acid is CC(C(=O)O)C(=O)Nc1ccc(C(F)(F)F)cc1C#N.
What is the InChIKey of 3-[2-cyano-4-(trifluoromethyl)anilino]-2-methyl-3-oxopropanoic acid?
The InChIKey is DLFQYEFDXWDPTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O3/c1-6(11(19)20)10(18)17-9-3-2-8(12(13,14)15)4-7(9)5-16/h2-4,6H,1H3,(H,17,18)(H,19,20).
What are the key properties of 3-[2-cyano-4-(trifluoromethyl)anilino]-2-methyl-3-oxopropanoic acid?
3-[2-cyano-4-(trifluoromethyl)anilino]-2-methyl-3-oxopropanoic acid has a molecular weight of 286.21 g/mol, XLogP of 2.24, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-cyano-4-(trifluoromethyl)anilino]-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 114898911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).