3,4-bis(trifluoromethyl)aniline

• ChemBase ID: 97246
• Molecular Formular: C8H5F6N
• Molecular Mass: 229.1224192
• Monoisotopic Mass: 229.03261849
• SMILES: Nc1cc(c(cc1)C(F)(F)F)C(F)(F)F
• Canonical SMILES: Nc1ccc(c(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C8H5F6N/c9-7(10,11)5-2-1-4(15)3-6(5)8(12,13)14/h1-3H,15H2
• InChIKey: PSDVFXQQNBDDJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-bis(trifluoromethyl)aniline
• IUPAC Traditional name: 3,4-bis(trifluoromethyl)aniline
• Synonyms: 3,4-Bis(trifluoromethyl)aniline

Database IDs

• CAS Number: 2965-07-3
• MDL Number: MFCD01312619
• PubChem SID: 162083857
• PubChem CID: 1548579

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8993175
• LogD (pH = 7.4): 2.900008
• Log P: 2.9000168
• Molar Refractivity: 42.7058 cm^3
• Polarizability: 14.362309 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 104-106°C/11mm

Safety Information

• Storage Warning: Toxic/Irritant/Light Sensitive/Keep Cold