2,2-bis(4-methylphenoxy)-4,6-bis(trifluoromethyl)-1,3,5,2$l^{5}-triazaphosphinine

• ChemBase ID: 95828
• Molecular Formular: C18H14F6N3O2P
• Molecular Mass: 449.2868402
• Monoisotopic Mass: 449.07278265
• SMILES: P1(=NC(=NC(=N1)C(F)(F)F)C(F)(F)F)(Oc1ccc(cc1)C)Oc1ccc(cc1)C
• Canonical SMILES: FC(C1=NC(=NP(=N1)(Oc1ccc(cc1)C)Oc1ccc(cc1)C)C(F)(F)F)(F)F
• InChI: InChI=1S/C18H14F6N3O2P/c1-11-3-7-13(8-4-11)28-30(29-14-9-5-12(2)6-10-14)26-15(17(19,20)21)25-16(27-30)18(22,23)24/h3-10H,1-2H3
• InChIKey: MUARUBZXJUSACG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-bis(4-methylphenoxy)-4,6-bis(trifluoromethyl)-1,3,5,2$l^{5}-triazaphosphinine
• IUPAC Traditional name: 2,2-bis(4-methylphenoxy)-4,6-bis(trifluoromethyl)-1,3,5,2$l^{5}-triazaphosphinine
• Synonyms: 2,2-di(4-methylphenoxy)-4,6-di(trifluoromethyl)-1,3,5,2lambda~5~-triazaphosphinine

Database IDs

• MDL Number: MFCD00519735
• PubChem SID: 162082477
• PubChem CID: 2780475

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.645046
• LogD (pH = 7.4): 5.645046
• Log P: 5.645046
• Molar Refractivity: 97.213 cm^3
• Polarizability: 35.718513 Å^3
• Polar Surface Area: 55.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false