N-methyl-3-(trifluoromethyl)aniline

• ChemBase ID: 57394
• Molecular Formular: C8H8F3N
• Molecular Mass: 175.1510296
• Monoisotopic Mass: 175.06088392
• SMILES: c1ccc(cc1NC)C(F)(F)F
• Canonical SMILES: CNc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C8H8F3N/c1-12-7-4-2-3-6(5-7)8(9,10)11/h2-5,12H,1H3
• InChIKey: SRTKIHVQZYXHHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-3-(trifluoromethyl)aniline
• IUPAC Traditional name: N-methyl-3-(trifluoromethyl)aniline
• Synonyms: METHYL-(3-TRIFLUOROMETHYL-PHENYL)-AMINE; N-Methyl-3-(trifluoromethyl)aniline; 3-(Methylamino)benzotrifluoride; N-Methyl-3-(trifluoromethyl)aniline

Database IDs

• CAS Number: 2026-70-2
• MDL Number: MFCD07368696
• PubChem SID: 162062157
• PubChem CID: 2783214

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.3032587
• LogD (pH = 7.4): 2.3236067
• Log P: 2.3238723
• Molar Refractivity: 42.2255 cm^3
• Polarizability: 14.450813 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%