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

• ChemBase ID: 95661
• Molecular Formular: C17H13Cl4F2N3O2
• Molecular Mass: 471.1128264
• Monoisotopic Mass: 468.97299383
• SMILES: N(C(=O)ON(Cc1c(cccc1Cl)F)Cc1c(cccc1Cl)F)C(=N)C(Cl)Cl
• Canonical SMILES: O=C(NC(=N)C(Cl)Cl)ON(Cc1c(F)cccc1Cl)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C17H13Cl4F2N3O2/c18-11-3-1-5-13(22)9(11)7-26(28-17(27)25-16(24)15(20)21)8-10-12(19)4-2-6-14(10)23/h1-6,15H,7-8H2,(H2,24,25,27)
• InChIKey: XUCQAHCVASUTHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00121222
• PubChem SID: 162082310
• PubChem CID: 9582278

CALCULATED PROPERTIES

• Acid pKa: 6.544951
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.4268084
• LogD (pH = 7.4): 4.807351
• Log P: 5.459859
• Molar Refractivity: 115.5675 cm^3
• Polarizability: 40.396046 Å^3
• Polar Surface Area: 65.42 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false