bis[(2-chloro-6-fluorophenyl)methyl]amino N-(trichloroethenyl)carbamate

• ChemBase ID: 95659
• Molecular Formular: C17H11Cl5F2N2O2
• Molecular Mass: 490.5432464
• Monoisotopic Mass: 487.92312244
• SMILES: N(C(=C(Cl)Cl)Cl)C(=O)ON(Cc1c(cccc1Cl)F)Cc1c(cccc1Cl)F
• Canonical SMILES: O=C(NC(=C(Cl)Cl)Cl)ON(Cc1c(F)cccc1Cl)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C17H11Cl5F2N2O2/c18-11-3-1-5-13(23)9(11)7-26(28-17(27)25-16(22)15(20)21)8-10-12(19)4-2-6-14(10)24/h1-6H,7-8H2,(H,25,27)
• InChIKey: VPNKHVSMXDYLKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis[(2-chloro-6-fluorophenyl)methyl]amino N-(trichloroethenyl)carbamate
• IUPAC Traditional name: bis[(2-chloro-6-fluorophenyl)methyl]amino N-(trichloroethenyl)carbamate
• Synonyms: N,N-bis(2-chloro-6-fluorobenzyl)-N-({[(1,2,2-trichlorovinyl)amino]carbonyl}oxy)amine

Database IDs

• MDL Number: MFCD00121220
• PubChem SID: 162082308
• PubChem CID: 2780193

CALCULATED PROPERTIES

• Acid pKa: 10.865514
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.471149
• LogD (pH = 7.4): 6.471019
• Log P: 6.471151
• Molar Refractivity: 127.3925 cm^3
• Polarizability: 41.352257 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false