N-[(diphenylphosphoroso)(thiophen-2-yl)methyl]-3-(trifluoromethyl)aniline

• ChemBase ID: 95526
• Molecular Formular: C24H19F3NOPS
• Molecular Mass: 457.4477306
• Monoisotopic Mass: 457.08770652
• SMILES: P(=O)(c1ccccc1)(c1ccccc1)C(c1cccs1)Nc1cc(ccc1)C(F)(F)F
• Canonical SMILES: FC(c1cccc(c1)NC(P(=O)(c1ccccc1)c1ccccc1)c1cccs1)(F)F
• InChI: InChI=1S/C24H19F3NOPS/c25-24(26,27)18-9-7-10-19(17-18)28-23(22-15-8-16-31-22)30(29,20-11-3-1-4-12-20)21-13-5-2-6-14-21/h1-17,23,28H
• InChIKey: GLZCFILEGRNGAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(diphenylphosphoroso)(thiophen-2-yl)methyl]-3-(trifluoromethyl)aniline
• IUPAC Traditional name: N-[(diphenylphosphoroso)(thiophen-2-yl)methyl]-3-(trifluoromethyl)aniline
• Synonyms: N1-[(Diphenylphosphoryl)(thien-2-yl)methyl]-3-(trifluoromethyl)aniline

Database IDs

• MDL Number: MFCD00118197
• PubChem SID: 162082175
• PubChem CID: 2779915

CALCULATED PROPERTIES

• Acid pKa: 13.803893
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 7.354
• LogD (pH = 7.4): 7.3539996
• Log P: 7.354
• Molar Refractivity: 119.8782 cm^3
• Polarizability: 45.106647 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Harmful