(1-amino-2-chloroethylidene)amino 3-(trifluoromethyl)benzoate

• ChemBase ID: 96376
• Molecular Formular: C10H8ClF3N2O2
• Molecular Mass: 280.6309296
• Monoisotopic Mass: 280.02263985
• SMILES: N(=C(\N)/CCl)\OC(=O)c1cc(ccc1)C(F)(F)F
• Canonical SMILES: ClC/C(=N/OC(=O)c1cccc(c1)C(F)(F)F)/N
• InChI: InChI=1S/C10H8ClF3N2O2/c11-5-8(15)16-18-9(17)6-2-1-3-7(4-6)10(12,13)14/h1-4H,5H2,(H2,15,16)
• InChIKey: ZKYPRXCDLJABBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-amino-2-chloroethylidene)amino 3-(trifluoromethyl)benzoate
• IUPAC Traditional name: (1-amino-2-chloroethylidene)amino 3-(trifluoromethyl)benzoate
• Synonyms: O1-[3-(trifluoromethyl)benzoyl]-2-chloroethanehydroximamide

Database IDs

• MDL Number: MFCD00832740
• PubChem SID: 162083025
• PubChem CID: 9582324

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6484444
• LogD (pH = 7.4): 2.6486156
• Log P: 2.6486177
• Molar Refractivity: 58.9586 cm^3
• Polarizability: 21.71902 Å^3
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true