{1-amino-3-[3,5-bis(trifluoromethyl)phenyl]prop-2-en-1-ylidene}amino 2-chloroacetate

• ChemBase ID: 95584
• Molecular Formular: C13H9ClF6N2O2
• Molecular Mass: 374.6661792
• Monoisotopic Mass: 374.02567454
• SMILES: N(=C(\C=C\c1cc(cc(c1)C(F)(F)F)C(F)(F)F)/N)/OC(=O)CCl
• Canonical SMILES: ClCC(=O)O/N=C(/C=C/c1cc(cc(c1)C(F)(F)F)C(F)(F)F)\N
• InChI: InChI=1S/C13H9ClF6N2O2/c14-6-11(23)24-22-10(21)2-1-7-3-8(12(15,16)17)5-9(4-7)13(18,19)20/h1-5H,6H2,(H2,21,22)
• InChIKey: NBYDQZWYRNRXOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-amino-3-[3,5-bis(trifluoromethyl)phenyl]prop-2-en-1-ylidene}amino 2-chloroacetate
• IUPAC Traditional name: {1-amino-3-[3,5-bis(trifluoromethyl)phenyl]prop-2-en-1-ylidene}amino 2-chloroacetate
• Synonyms: O1-(2-chloroacetyl)-3-[3,5-di(trifluoromethyl)phenyl]prop-2-enehydroximamide

Database IDs

• MDL Number: MFCD00119741
• PubChem SID: 162082233
• PubChem CID: 9582274

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8127441
• LogD (pH = 7.4): 3.8314795
• Log P: 3.831724
• Molar Refractivity: 74.678 cm^3
• Polarizability: 26.708836 Å^3
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true