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

• ChemBase ID: 95583
• Molecular Formular: C14H7Cl3F6N2O2
• Molecular Mass: 455.5669992
• Monoisotopic Mass: 453.94772983
• SMILES: N(=C(\C=C\c1cc(cc(c1)C(F)(F)F)C(F)(F)F)/N)/OC(=O)C(=C(Cl)Cl)Cl
• Canonical SMILES: N/C(=N\OC(=O)C(=C(Cl)Cl)Cl)/C=C/c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C14H7Cl3F6N2O2/c15-10(11(16)17)12(26)27-25-9(24)2-1-6-3-7(13(18,19)20)5-8(4-6)14(21,22)23/h1-5H,(H2,24,25)
• InChIKey: FDDFINZVQSMYCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00119727
• PubChem SID: 162082232
• PubChem CID: 5915646

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.410455
• LogD (pH = 7.4): 5.427071
• Log P: 5.427287
• Molar Refractivity: 99.7634 cm^3
• Polarizability: 32.22086 Å^3
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false