2,2,2-trichloro-1-(dimethoxyphosphoryl)ethyl N-[3-(trifluoromethyl)phenyl]carbamate

• ChemBase ID: 95973
• Molecular Formular: C12H12Cl3F3NO5P
• Molecular Mass: 444.5553506
• Monoisotopic Mass: 442.94707682
• SMILES: P(=O)(C(C(Cl)(Cl)Cl)OC(=O)Nc1cc(ccc1)C(F)(F)F)(OC)OC
• Canonical SMILES: COP(=O)(C(C(Cl)(Cl)Cl)OC(=O)Nc1cccc(c1)C(F)(F)F)OC
• InChI: InChI=1S/C12H12Cl3F3NO5P/c1-22-25(21,23-2)9(11(13,14)15)24-10(20)19-8-5-3-4-7(6-8)12(16,17)18/h3-6,9H,1-2H3,(H,19,20)
• InChIKey: CDMXYWJALODUKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trichloro-1-(dimethoxyphosphoryl)ethyl N-[3-(trifluoromethyl)phenyl]carbamate
• IUPAC Traditional name: 2,2,2-trichloro-1-(dimethoxyphosphoryl)ethyl N-[3-(trifluoromethyl)phenyl]carbamate
• Synonyms: dimethyl [2,2,2-trichloro-1-({[3-(trifluoromethyl)anilino]carbonyl}oxy)ethyl]phosphonate

Database IDs

• MDL Number: MFCD00100256
• PubChem SID: 162082622
• PubChem CID: 2780744

CALCULATED PROPERTIES

• Acid pKa: 12.868344
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.4406757
• LogD (pH = 7.4): 4.4406743
• Log P: 4.4406757
• Molar Refractivity: 87.8488 cm^3
• Polarizability: 33.484524 Å^3
• Polar Surface Area: 73.86 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true