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

C11H7F3N2O3 — CID 65484763

IUPAC3-[4-cyano-3-(trifluoromethyl)anilino]-3-oxopropanoic acid
SMILESN#Cc1ccc(NC(=O)CC(=O)O)cc1C(F)(F)F
InChIInChI=1S/C11H7F3N2O3/c12-11(13,14)8-3-7(2-1-6(8)5-15)16-9(17)4-10(18)19/h1-3H,4H2,(H,16,17)(H,18,19)
InChIKeyPUMLKXHGGSDSPV-UHFFFAOYSA-N
MW272.18 g/mol
LogP1.99
Rot. Bonds3

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

3-[4-cyano-3-(trifluoromethyl)anilino]-3-oxopropanoic acid (PubChem CID 65484763) has the molecular formula C11H7F3N2O3 and a molecular weight of 272.18 g/mol. Its IUPAC name is 3-[4-cyano-3-(trifluoromethyl)anilino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[4-cyano-3-(trifluoromethyl)anilino]-3-oxopropanoic acid
PubChem CID65484763
Molecular FormulaC11H7F3N2O3
Molecular Weight272.18 g/mol
Exact Mass272.04
IUPAC Name3-[4-cyano-3-(trifluoromethyl)anilino]-3-oxopropanoic acid
SMILESN#Cc1ccc(NC(=O)CC(=O)O)cc1C(F)(F)F
InChIInChI=1S/C11H7F3N2O3/c12-11(13,14)8-3-7(2-1-6(8)5-15)16-9(17)4-10(18)19/h1-3H,4H2,(H,16,17)(H,18,19)
InChIKeyPUMLKXHGGSDSPV-UHFFFAOYSA-N
XLogP1.99
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.18
LogP ≤ 51.99
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

(3S)-5-[4-cyano-3-(trifluoromethyl)anilino]-3-methyl-5-oxopentanoic acid
CID 129392471
N-[4-cyano-3-(trifluoromethyl)phenyl]-4-hydroxybutanamide
CID 79193474
3-amino-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-methylbutanamide
CID 65483573
N-[4-cyano-3-(trifluoromethyl)phenyl]-2-(propan-2-ylamino)acetamide
CID 65483769
5-bromo-N-[4-cyano-3-(trifluoromethyl)phenyl]pentanamide
CID 107910213
5-amino-N-[4-cyano-3-(trifluoromethyl)phenyl]-4-methylpentanamide
CID 82014244
1-[4-cyano-3-(fluoromethyl)phenyl]-3-[4-cyano-3-(trifluoromethyl)phenyl]urea
CID 121259698
3-chloro-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxypropanamide
CID 69121812
(2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylbutanamide
CID 130331138
(2S)-3-bromo-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxypropanamide
CID 130368990
N-[4-cyano-3-(trifluoromethyl)phenyl]-3-methylbut-2-enamide
CID 169069663
4-(hydroxyamino)-2-(trifluoromethyl)benzonitrile
CID 59235207

Frequently Asked Questions

What is the IUPAC name of 3-[4-cyano-3-(trifluoromethyl)anilino]-3-oxopropanoic acid?
The IUPAC name of 3-[4-cyano-3-(trifluoromethyl)anilino]-3-oxopropanoic acid (CID 65484763) is 3-[4-cyano-3-(trifluoromethyl)anilino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[4-cyano-3-(trifluoromethyl)anilino]-3-oxopropanoic acid?
The canonical SMILES for 3-[4-cyano-3-(trifluoromethyl)anilino]-3-oxopropanoic acid is N#Cc1ccc(NC(=O)CC(=O)O)cc1C(F)(F)F.
What is the InChIKey of 3-[4-cyano-3-(trifluoromethyl)anilino]-3-oxopropanoic acid?
The InChIKey is PUMLKXHGGSDSPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F3N2O3/c12-11(13,14)8-3-7(2-1-6(8)5-15)16-9(17)4-10(18)19/h1-3H,4H2,(H,16,17)(H,18,19).
What are the key properties of 3-[4-cyano-3-(trifluoromethyl)anilino]-3-oxopropanoic acid?
3-[4-cyano-3-(trifluoromethyl)anilino]-3-oxopropanoic acid has a molecular weight of 272.18 g/mol, XLogP of 1.99, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-cyano-3-(trifluoromethyl)anilino]-3-oxopropanoic acid is sourced from PubChem (CID 65484763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).