2-[3,5-bis(trifluoromethyl)phenyl]-6-methylpyrimidin-4-yl ethyl ethoxy(sulfanylidene)phosphonite

• ChemBase ID: 96043
• Molecular Formular: C17H17F6N2O3PS
• Molecular Mass: 474.3576602
• Monoisotopic Mass: 474.06016936
• SMILES: n1c(nc(cc1OP(=S)(OCC)OCC)C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• Canonical SMILES: CCOP(=S)(Oc1cc(C)nc(n1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)OCC
• InChI: InChI=1S/C17H17F6N2O3PS/c1-4-26-29(30,27-5-2)28-14-6-10(3)24-15(25-14)11-7-12(16(18,19)20)9-13(8-11)17(21,22)23/h6-9H,4-5H2,1-3H3
• InChIKey: FMCWVFLGTJEKTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3,5-bis(trifluoromethyl)phenyl]-6-methylpyrimidin-4-yl ethyl ethoxy(sulfanylidene)phosphonite
• IUPAC Traditional name: 2-[3,5-bis(trifluoromethyl)phenyl]-6-methylpyrimidin-4-yl ethyl ethoxy(sulfanylidene)phosphonite
• Synonyms: O-{2-[3,5-bis(trifluoromethyl)phenyl]-6-methylpyrimidin-4-yl} O,O-diethyl phosphothioate

Database IDs

• MDL Number: MFCD01764485
• PubChem SID: 162082692
• PubChem CID: 2780886

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.6007686
• LogD (pH = 7.4): 6.6063457
• Log P: 6.606417
• Molar Refractivity: 114.2923 cm^3
• Polarizability: 39.123047 Å^3
• Polar Surface Area: 53.47 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false