2-methyl-6-(trifluoromethyl)aniline

• ChemBase ID: 68983
• Molecular Formular: C8H8F3N
• Molecular Mass: 175.1510296
• Monoisotopic Mass: 175.06088392
• SMILES: Nc1c(cccc1C(F)(F)F)C
• Canonical SMILES: Cc1cccc(c1N)C(F)(F)F
• InChI: InChI=1S/C8H8F3N/c1-5-3-2-4-6(7(5)12)8(9,10)11/h2-4H,12H2,1H3
• InChIKey: LXPCTHRQJVSSIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-6-(trifluoromethyl)aniline
• IUPAC Traditional name: 2-methyl-6-(trifluoromethyl)aniline
• Synonyms: 2-Methyl-6-(trifluoromethyl)aniline; 2-Amino-3-methylbenzotrifluoride; 2-Methyl-6-(trifluoromethyl)aniline; 2-Methyl-6-trifluoroMethylaniline

Database IDs

• CAS Number: 88301-98-8
• MDL Number: MFCD03701069
• PubChem SID: 162034713
• PubChem CID: 13318233

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5353909
• LogD (pH = 7.4): 2.5355873
• Log P: 2.5355897
• Molar Refractivity: 41.7733 cm^3
• Polarizability: 14.384276 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
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%