(4,5-dichloro-1H-imidazol-1-yl)methyl N-[4-(trifluoromethoxy)phenyl]carbamate

• ChemBase ID: 95907
• Molecular Formular: C12H8Cl2F3N3O3
• Molecular Mass: 370.1114296
• Monoisotopic Mass: 368.98948115
• SMILES: n1(c(c(Cl)nc1)Cl)COC(=O)Nc1ccc(cc1)OC(F)(F)F
• Canonical SMILES: O=C(Nc1ccc(cc1)OC(F)(F)F)OCn1cnc(c1Cl)Cl
• InChI: InChI=1S/C12H8Cl2F3N3O3/c13-9-10(14)20(5-18-9)6-22-11(21)19-7-1-3-8(4-2-7)23-12(15,16)17/h1-5H,6H2,(H,19,21)
• InChIKey: QLURORHHEYVXSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4,5-dichloro-1H-imidazol-1-yl)methyl N-[4-(trifluoromethoxy)phenyl]carbamate
• IUPAC Traditional name: (4,5-dichloroimidazol-1-yl)methyl N-[4-(trifluoromethoxy)phenyl]carbamate
• Synonyms: (4,5-Dichloro-1H-imidazol-1-yl)methyl N-[4-(trifluoromethoxy)phenyl]carbamate

Database IDs

• MDL Number: MFCD00110749
• PubChem SID: 162082556
• PubChem CID: 2780622

CALCULATED PROPERTIES

• Acid pKa: 13.111741
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.420659
• LogD (pH = 7.4): 4.4216504
• Log P: 4.4216638
• Molar Refractivity: 73.0369 cm^3
• Polarizability: 28.494524 Å^3
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant