2-methyl-3,5-bis(trifluoromethyl)aniline

• ChemBase ID: 99287
• Molecular Formular: C9H7F6N
• Molecular Mass: 243.1489992
• Monoisotopic Mass: 243.04826855
• SMILES: FC(c1cc(c(c(c1)C(F)(F)F)C)N)(F)F
• Canonical SMILES: Nc1cc(cc(c1C)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C9H7F6N/c1-4-6(9(13,14)15)2-5(3-7(4)16)8(10,11)12/h2-3H,16H2,1H3
• InChIKey: KWCSYADBUUUTPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-3,5-bis(trifluoromethyl)aniline
• IUPAC Traditional name: 2-methyl-3,5-bis(trifluoromethyl)aniline
• Synonyms: 3,5-Bis(trifluoromethyl)-2-methylaniline; 2-Methyl-3,5-bis(trifluoromethyl)aniline

Database IDs

• CAS Number: 243128-44-1
• MDL Number: MFCD00729099
• PubChem SID: 162085568
• PubChem CID: 2736159

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.4131472
• LogD (pH = 7.4): 3.4134345
• Log P: 3.4134383
• Molar Refractivity: 47.747 cm^3
• Polarizability: 16.030636 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 120-121°C/43mm

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 95+%