[(3-chloro-4-fluorophenyl)methylidene]amino 6-chloropyridine-3-carboxylate

• ChemBase ID: 96378
• Molecular Formular: C13H7Cl2FN2O2
• Molecular Mass: 313.1112832
• Monoisotopic Mass: 311.98686105
• SMILES: n1cc(ccc1Cl)C(=O)O/N=C/c1cc(c(cc1)F)Cl
• Canonical SMILES: Clc1ccc(cn1)C(=O)O/N=C/c1ccc(c(c1)Cl)F
• InChI: InChI=1S/C13H7Cl2FN2O2/c14-10-5-8(1-3-11(10)16)6-18-20-13(19)9-2-4-12(15)17-7-9/h1-7H
• InChIKey: FXRBVVBVWSLBAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3-chloro-4-fluorophenyl)methylidene]amino 6-chloropyridine-3-carboxylate
• IUPAC Traditional name: [(3-chloro-4-fluorophenyl)methylidene]amino 6-chloropyridine-3-carboxylate
• Synonyms: 2-chloro-5-[({[(3-chloro-4-fluorophenyl)methylene]amino}oxy)carbonyl]pyridine

Database IDs

• MDL Number: MFCD01567071
• PubChem SID: 162083027
• PubChem CID: 9582326

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.2455893
• LogD (pH = 7.4): 4.245591
• Log P: 4.245591
• Molar Refractivity: 75.0161 cm^3
• Polarizability: 27.823065 Å^3
• Polar Surface Area: 51.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true