{amino[3-(trifluoromethyl)phenyl]methylidene}amino 2,5-dichloropyridine-3-carboxylate

• ChemBase ID: 96708
• Molecular Formular: C14H8Cl2F3N3O2
• Molecular Mass: 378.1334296
• Monoisotopic Mass: 376.99456653
• SMILES: N(=C(\c1cc(ccc1)C(F)(F)F)/N)/OC(=O)c1c(ncc(c1)Cl)Cl
• Canonical SMILES: Clc1cnc(c(c1)C(=O)O/N=C(/c1cccc(c1)C(F)(F)F)\N)Cl
• InChI: InChI=1S/C14H8Cl2F3N3O2/c15-9-5-10(11(16)21-6-9)13(23)24-22-12(20)7-2-1-3-8(4-7)14(17,18)19/h1-6H,(H2,20,22)
• InChIKey: DURAXJMRNRXJOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {amino[3-(trifluoromethyl)phenyl]methylidene}amino 2,5-dichloropyridine-3-carboxylate
• IUPAC Traditional name: {amino[3-(trifluoromethyl)phenyl]methylidene}amino 2,5-dichloropyridine-3-carboxylate
• Synonyms: O1-[(2,5-dichloro-3-pyridyl)carbonyl]-3-(trifluoromethyl)benzene-1-carbohydroximamide

Database IDs

• MDL Number: MFCD00275039
• PubChem SID: 162083357
• PubChem CID: 9582362

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.1716046
• LogD (pH = 7.4): 4.1759863
• Log P: 4.1760426
• Molar Refractivity: 83.3899 cm^3
• Polarizability: 30.548235 Å^3
• Polar Surface Area: 77.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true