3-methyl-4-(trifluoromethyl)aniline

• ChemBase ID: 282956
• Molecular Formular: C8H8F3N
• Molecular Mass: 175.1510296
• Monoisotopic Mass: 175.06088392
• SMILES: C(c1c(cc(cc1)N)C)(F)(F)F
• Canonical SMILES: Nc1ccc(c(c1)C)C(F)(F)F
• InChI: InChI=1S/C8H8F3N/c1-5-4-6(12)2-3-7(5)8(9,10)11/h2-4H,12H2,1H3
• InChIKey: YTMVUFIFISNHDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-4-(trifluoromethyl)aniline
• IUPAC Traditional name: 3-methyl-4-(trifluoromethyl)aniline
• Synonyms: 3-methyl-4-(trifluoromethyl)aniline

Database IDs

• MDL Number: MFCD18399852
• PubChem SID: 180668487
• PubChem CID: 11019374

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5249252
• LogD (pH = 7.4): 2.5354538
• Log P: 2.5355897
• Molar Refractivity: 41.7733 cm^3
• Polarizability: 14.384095 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.787

Product Information

• Purity: 95%