3-methyl-5-(trifluoromethyl)aniline

• ChemBase ID: 68441
• Molecular Formular: C8H8F3N
• Molecular Mass: 175.1510296
• Monoisotopic Mass: 175.06088392
• SMILES: C(c1cc(cc(c1)C)N)(F)(F)F
• Canonical SMILES: Cc1cc(N)cc(c1)C(F)(F)F
• InChI: InChI=1S/C8H8F3N/c1-5-2-6(8(9,10)11)4-7(12)3-5/h2-4H,12H2,1H3
• InChIKey: WYDJMBLMXGCHOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-5-(trifluoromethyl)aniline
• IUPAC Traditional name: 3-methyl-5-(trifluoromethyl)aniline
• Synonyms: 3-Amino-5-methylbenzotrifluoride; 3-Methyl-5-(trifluoromethyl)aniline; 3-Amino-5-(trifluoromethyl)toluene; 3-Amino-5-methylbenzotrifluoride 97%

Database IDs

• CAS Number: 96100-12-8
• MDL Number: MFCD01631580
• PubChem SID: 162034172
• PubChem CID: 2737713

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5312192
• LogD (pH = 7.4): 2.5355344
• Log P: 2.5355897
• Molar Refractivity: 41.7733 cm^3
• Polarizability: 14.383457 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: 95+%