2,6-bis(trifluoromethyl)aniline

• ChemBase ID: 68717
• Molecular Formular: C8H5F6N
• Molecular Mass: 229.1224192
• Monoisotopic Mass: 229.03261849
• SMILES: Nc1c(cccc1C(F)(F)F)C(F)(F)F
• Canonical SMILES: FC(c1cccc(c1N)C(F)(F)F)(F)F
• InChI: InChI=1S/C8H5F6N/c9-7(10,11)4-2-1-3-5(6(4)15)8(12,13)14/h1-3H,15H2
• InChIKey: KEYVECAMLDRXSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-bis(trifluoromethyl)aniline
• IUPAC Traditional name: 2,6-bis(trifluoromethyl)aniline
• Synonyms: 2,6-Bis(trifluoromethyl)aniline

Database IDs

• CAS Number: 313-13-3
• MDL Number: MFCD01313162
• PubChem SID: 162034447
• PubChem CID: 7006578

CALCULATED PROPERTIES

• Acid pKa: 16.978811
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.900013
• LogD (pH = 7.4): 2.9000168
• Log P: 2.9000168
• Molar Refractivity: 42.7058 cm^3
• Polarizability: 14.363816 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Toxic
• TSCA Listed: false

Product Information

• Purity: 95+%