3-{[(E)-{[2-(trifluoromethyl)phenyl]methylidene}amino]oxy}propanoic acid

• ChemBase ID: 4540
• Molecular Formular: C11H10F3NO3
• Molecular Mass: 261.1972096
• Monoisotopic Mass: 261.06127785
• SMILES: c1cc(c(cc1)C(F)(F)F)/C=N/OCCC(=O)O
• Canonical SMILES: OC(=O)CCO/N=C/c1ccccc1C(F)(F)F
• InChI: InChI=1S/C11H10F3NO3/c12-11(13,14)9-4-2-1-3-8(9)7-15-18-6-5-10(16)17/h1-4,7H,5-6H2,(H,16,17)/b15-7+
• InChIKey: NBNFAYOWJREHBN-VIZOYTHASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(E)-{[2-(trifluoromethyl)phenyl]methylidene}amino]oxy}propanoic acid
• IUPAC Traditional name: 3-{[(E)-{[2-(trifluoromethyl)phenyl]methylidene}amino]oxy}propanoic acid
• Synonyms: 3-[({(1E)-[2-(trifluoromethyl)phenyl]methylidene}amino)oxy]propanoic acid

Database IDs

• PubChem SID: 160967972; 99443356
• PubChem CID: 10400412

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8678453
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0228589
• LogD (pH = 7.4): -0.5671266
• Log P: 2.5617585
• Molar Refractivity: 57.7037 cm^3
• Polarizability: 20.959867 Å^3
• Polar Surface Area: 58.89 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.57
• LOG S: -3.52
• Solubility (Water): 7.91e-02 g/l

DETAILS

DrugBank - DB06885

Drug information: experimental