3,5-bis(trifluoromethyl)-N-(triphenyl-$l^{5}-phosphanylidene)aniline

• ChemBase ID: 95602
• Molecular Formular: C26H18F6NP
• Molecular Mass: 489.3920002
• Monoisotopic Mass: 489.10810553
• SMILES: P(=Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1ccccc1)(c1ccccc1)c1ccccc1
• Canonical SMILES: FC(c1cc(cc(c1)C(F)(F)F)N=P(c1ccccc1)(c1ccccc1)c1ccccc1)(F)F
• InChI: InChI=1S/C26H18F6NP/c27-25(28,29)19-16-20(26(30,31)32)18-21(17-19)33-34(22-10-4-1-5-11-22,23-12-6-2-7-13-23)24-14-8-3-9-15-24/h1-18H
• InChIKey: DBWBZKILJZQBJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-bis(trifluoromethyl)-N-(triphenyl-$l^{5}-phosphanylidene)aniline
• IUPAC Traditional name: 3,5-bis(trifluoromethyl)-N-(triphenyl-$l^{5}-phosphanylidene)aniline
• Synonyms: N1-(1,1,1-triphenyl-lambda~5~-phosphanylidene)-3,5-di(trifluoromethyl)aniline

Database IDs

• MDL Number: MFCD00119971
• PubChem SID: 162082251
• PubChem CID: 2780069

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 9.046464
• LogD (pH = 7.4): 9.046499
• Log P: 9.0465
• Molar Refractivity: 123.7588 cm^3
• Polarizability: 44.968002 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false