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

• ChemBase ID: 95581
• Molecular Formular: C14H8Cl3F6N3O2
• Molecular Mass: 470.5816392
• Monoisotopic Mass: 468.95862887
• SMILES: N(C(=C(Cl)Cl)Cl)C(=O)O/N=C(/C=C/c1cc(cc(c1)C(F)(F)F)C(F)(F)F)\N
• Canonical SMILES: N/C(=N\OC(=O)NC(=C(Cl)Cl)Cl)/C=C/c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C14H8Cl3F6N3O2/c15-10(16)11(17)25-12(27)28-26-9(24)2-1-6-3-7(13(18,19)20)5-8(4-6)14(21,22)23/h1-5H,(H2,24,26)(H,25,27)
• InChIKey: LSCMGXNHNNJXME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-amino-3-[3,5-bis(trifluoromethyl)phenyl]prop-2-en-1-ylidene}amino N-(trichloroethenyl)carbamate
• IUPAC Traditional name: {1-amino-3-[3,5-bis(trifluoromethyl)phenyl]prop-2-en-1-ylidene}amino N-(trichloroethenyl)carbamate
• Synonyms: 3-[3,5-bis(trifluoromethyl)phenyl]-N'-({[(1,2,2-trichlorovinyl)amino]carbonyl}oxy)prop-2-enimidamide

Database IDs

• MDL Number: MFCD00119719
• PubChem SID: 162082230
• PubChem CID: 9582273

CALCULATED PROPERTIES

• Acid pKa: 10.680386
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.2411933
• LogD (pH = 7.4): 5.254547
• Log P: 5.254925
• Molar Refractivity: 112.4402 cm^3
• Polarizability: 33.38967 Å^3
• Polar Surface Area: 76.71 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false