3-[3,5-bis(trifluoromethyl)phenyl]prop-2-yn-1-yl N-(trichloroethenyl)carbamate

• ChemBase ID: 95579
• Molecular Formular: C14H6Cl3F6NO2
• Molecular Mass: 440.5523592
• Monoisotopic Mass: 438.9368308
• SMILES: N(C(=C(Cl)Cl)Cl)C(=O)OCC#Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F
• Canonical SMILES: O=C(NC(=C(Cl)Cl)Cl)OCC#Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C14H6Cl3F6NO2/c15-10(16)11(17)24-12(25)26-3-1-2-7-4-8(13(18,19)20)6-9(5-7)14(21,22)23/h4-6H,3H2,(H,24,25)
• InChIKey: ZPPJECZXOHEMOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3,5-bis(trifluoromethyl)phenyl]prop-2-yn-1-yl N-(trichloroethenyl)carbamate
• IUPAC Traditional name: 3-[3,5-bis(trifluoromethyl)phenyl]prop-2-yn-1-yl N-(trichloroethenyl)carbamate
• Synonyms: 3-[3,5-di(trifluoromethyl)phenyl]prop-2-ynyl N-(1,2,2-trichlorovinyl)carbamate

Database IDs

• MDL Number: MFCD00177960
• PubChem SID: 162082228
• PubChem CID: 2780021

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.837106
• LogD (pH = 7.4): 5.837033
• Log P: 5.837107
• Molar Refractivity: 102.1201 cm^3
• Polarizability: 30.599188 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false
• Acid pKa: 11.115742