pentakis(trifluoromethyl)aniline

• ChemBase ID: 98676
• Molecular Formular: C11H2F15N
• Molecular Mass: 433.116328
• Monoisotopic Mass: 432.99477237
• SMILES: FC(c1c(c(c(c(c1C(F)(F)F)C(F)(F)F)N)C(F)(F)F)C(F)(F)F)(F)F
• Canonical SMILES: Nc1c(c(c(c(c1C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C11H2F15N/c12-7(13,14)1-2(8(15,16)17)4(10(21,22)23)6(27)5(11(24,25)26)3(1)9(18,19)20/h27H2
• InChIKey: CMRZEKXRBBEZIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentakis(trifluoromethyl)aniline
• IUPAC Traditional name: pentakis(trifluoromethyl)aniline
• Synonyms: 2,3,4,5,6-Pentakis(trifluoromethyl)aniline

Database IDs

• CAS Number: 58956-76-6
• PubChem SID: 162085062
• PubChem CID: 45075698

CALCULATED PROPERTIES

• Acid pKa: 15.146946
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.533562
• LogD (pH = 7.4): 5.533562
• Log P: 5.533562
• Molar Refractivity: 60.6269 cm^3
• Polarizability: 20.24059 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Harmful/Toxic