{amino[3,5-bis(trifluoromethyl)phenyl]methylidene}amino 2-chloroacetate

• ChemBase ID: 95561
• Molecular Formular: C11H7ClF6N2O2
• Molecular Mass: 348.6288992
• Monoisotopic Mass: 348.01002447
• SMILES: N(=C(\c1cc(cc(c1)C(F)(F)F)C(F)(F)F)/N)/OC(=O)CCl
• Canonical SMILES: ClCC(=O)O/N=C(/c1cc(cc(c1)C(F)(F)F)C(F)(F)F)\N
• InChI: InChI=1S/C11H7ClF6N2O2/c12-4-8(21)22-20-9(19)5-1-6(10(13,14)15)3-7(2-5)11(16,17)18/h1-3H,4H2,(H2,19,20)
• InChIKey: MUZPHEHZZSTTOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {amino[3,5-bis(trifluoromethyl)phenyl]methylidene}amino 2-chloroacetate
• IUPAC Traditional name: {amino[3,5-bis(trifluoromethyl)phenyl]methylidene}amino 2-chloroacetate
• Synonyms: O1-(2-chloroacetyl)-3,5-di(trifluoromethyl)benzene-1-carbohydroximamide

Database IDs

• MDL Number: MFCD00119561
• PubChem SID: 162082210
• PubChem CID: 9582270

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3244898
• LogD (pH = 7.4): 3.3264413
• Log P: 3.3264663
• Molar Refractivity: 64.9323 cm^3
• Polarizability: 23.390848 Å^3
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true