4-methyl-2-(trifluoromethyl)aniline

• ChemBase ID: 93201
• Molecular Formular: C8H8F3N
• Molecular Mass: 175.1510296
• Monoisotopic Mass: 175.06088392
• SMILES: FC(c1c(ccc(c1)C)N)(F)F
• Canonical SMILES: Cc1ccc(c(c1)C(F)(F)F)N
• InChI: InChI=1S/C8H8F3N/c1-5-2-3-7(12)6(4-5)8(9,10)11/h2-4H,12H2,1H3
• InChIKey: JPPWLYYUBCTQMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-(trifluoromethyl)aniline
• IUPAC Traditional name: 4-methyl-2-(trifluoromethyl)aniline
• Synonyms: 4-Methyl-2-(trifluoromethyl)aniline; 2-Amino-5-methylbenzotrifluoride

Database IDs

• CAS Number: 87617-23-0
• MDL Number: MFCD01631581
• PubChem SID: 162079886
• PubChem CID: 2737710

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.534958
• LogD (pH = 7.4): 2.5355818
• Log P: 2.5355897
• Molar Refractivity: 41.7733 cm^3
• Polarizability: 14.383499 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic