{amino[3,5-bis(trifluoromethyl)phenyl]methylidene}amino N-(trichloroethenyl)carbamate

• ChemBase ID: 95580
• Molecular Formular: C12H6Cl3F6N3O2
• Molecular Mass: 444.5443592
• Monoisotopic Mass: 442.94297881
• SMILES: N(C(=C(Cl)Cl)Cl)C(=O)O/N=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)/c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C12H6Cl3F6N3O2/c13-7(14)8(15)23-10(25)26-24-9(22)4-1-5(11(16,17)18)3-6(2-4)12(19,20)21/h1-3H,(H2,22,24)(H,23,25)
• InChIKey: ZHZVXZUMWRUFRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {amino[3,5-bis(trifluoromethyl)phenyl]methylidene}amino N-(trichloroethenyl)carbamate
• IUPAC Traditional name: {amino[3,5-bis(trifluoromethyl)phenyl]methylidene}amino N-(trichloroethenyl)carbamate
• Synonyms: N'-({[(1,2,2-Trichlorovinyl)amino]carbonyl}oxy)-3,5-bis(trifluoromethyl)benzenecarboximidamide

Database IDs

• MDL Number: MFCD00119718
• PubChem SID: 162082229
• PubChem CID: 9555545

CALCULATED PROPERTIES

• Acid pKa: 10.680213
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.748229
• LogD (pH = 7.4): 4.7494473
• Log P: 4.749667
• Molar Refractivity: 102.6945 cm^3
• Polarizability: 30.0647 Å^3
• Polar Surface Area: 76.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true