{[3-(trifluoromethyl)phenyl]methylidene}amino 2-chloropyridine-3-carboxylate

• ChemBase ID: 96377
• Molecular Formular: C14H8ClF3N2O2
• Molecular Mass: 328.6737296
• Monoisotopic Mass: 328.02263985
• SMILES: N(=C\c1cc(ccc1)C(F)(F)F)/OC(=O)c1cccnc1Cl
• Canonical SMILES: O=C(c1cccnc1Cl)O/N=C/c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C14H8ClF3N2O2/c15-12-11(5-2-6-19-12)13(21)22-20-8-9-3-1-4-10(7-9)14(16,17)18/h1-8H
• InChIKey: APYNEKOACFPVMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-(trifluoromethyl)phenyl]methylidene}amino 2-chloropyridine-3-carboxylate
• IUPAC Traditional name: {[3-(trifluoromethyl)phenyl]methylidene}amino 2-chloropyridine-3-carboxylate
• Synonyms: 2-chloro-3-{[({[3-(trifluoromethyl)phenyl]methylene}amino)oxy]carbonyl}pyridine

Database IDs

• MDL Number: MFCD02090152
• PubChem SID: 162083026
• PubChem CID: 9582325

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.37669
• LogD (pH = 7.4): 4.3766932
• Log P: 4.3766932
• Molar Refractivity: 75.9686 cm^3
• Polarizability: 27.377348 Å^3
• Polar Surface Area: 51.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true