2,2,2-trichloro-1-(dimethoxyphosphoryl)ethyl N-butylcarbamate

• ChemBase ID: 83389
• Molecular Formular: C9H17Cl3NO5P
• Molecular Mass: 356.567741
• Monoisotopic Mass: 354.99099232
• SMILES: P(=O)(C(C(Cl)(Cl)Cl)OC(=O)NCCCC)(OC)OC
• Canonical SMILES: CCCCNC(=O)OC(P(=O)(OC)OC)C(Cl)(Cl)Cl
• InChI: InChI=1S/C9H17Cl3NO5P/c1-4-5-6-13-8(14)18-7(9(10,11)12)19(15,16-2)17-3/h7H,4-6H2,1-3H3,(H,13,14)
• InChIKey: RAPOWTHBVWCTOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trichloro-1-(dimethoxyphosphoryl)ethyl N-butylcarbamate
• IUPAC Traditional name: 2,2,2-trichloro-1-(dimethoxyphosphoryl)ethyl N-butylcarbamate
• Synonyms: dimethyl (1-{[(butylamino)carbonyl]oxy}-2,2,2-trichloroethyl)phosphonate

Database IDs

• MDL Number: MFCD00100253
• PubChem SID: 162070507
• PubChem CID: 2780210

CALCULATED PROPERTIES

• Acid pKa: 12.473887
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7791016
• LogD (pH = 7.4): 2.7790983
• Log P: 2.7791016
• Molar Refractivity: 74.1903 cm^3
• Polarizability: 29.847435 Å^3
• Polar Surface Area: 73.86 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true