diethyl [3-(trifluoromethyl)benzoyl]phosphonate

• ChemBase ID: 96491
• Molecular Formular: C12H14F3O4P
• Molecular Mass: 310.2061306
• Monoisotopic Mass: 310.05818022
• SMILES: P(=O)(C(=O)c1cc(ccc1)C(F)(F)F)(OCC)OCC
• Canonical SMILES: CCOP(=O)(C(=O)c1cccc(c1)C(F)(F)F)OCC
• InChI: InChI=1S/C12H14F3O4P/c1-3-18-20(17,19-4-2)11(16)9-6-5-7-10(8-9)12(13,14)15/h5-8H,3-4H2,1-2H3
• InChIKey: BJPUWQUHANRUMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diethyl [3-(trifluoromethyl)benzoyl]phosphonate
• IUPAC Traditional name: diethyl 3-(trifluoromethyl)benzoylphosphonate
• Synonyms: diethyl [3-(trifluoromethyl)benzoyl]phosphonate

Database IDs

• MDL Number: MFCD00205815
• PubChem SID: 162083140
• PubChem CID: 2781596

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0481985
• LogD (pH = 7.4): 3.0481985
• Log P: 3.0481985
• Molar Refractivity: 67.3246 cm^3
• Polarizability: 25.597294 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true