4-methyl-3,5-bis(trifluoromethyl)aniline

• ChemBase ID: 99385
• Molecular Formular: C9H7F6N
• Molecular Mass: 243.1489992
• Monoisotopic Mass: 243.04826855
• SMILES: FC(c1cc(cc(c1C)C(F)(F)F)N)(F)F
• Canonical SMILES: Nc1cc(c(c(c1)C(F)(F)F)C)C(F)(F)F
• InChI: InChI=1S/C9H7F6N/c1-4-6(8(10,11)12)2-5(16)3-7(4)9(13,14)15/h2-3H,16H2,1H3
• InChIKey: JAWFVMIGHVNJHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-3,5-bis(trifluoromethyl)aniline
• IUPAC Traditional name: 4-methyl-3,5-bis(trifluoromethyl)aniline
• Synonyms: 4-Amino-2,6-bis(trifluoromethyl)toluene; 3,5-Bis(trifluoromethyl)-4-methylaniline

Database IDs

• MDL Number: MFCD01631701
• PubChem SID: 162085653
• PubChem CID: 2736161

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.412184
• LogD (pH = 7.4): 3.4134223
• Log P: 3.4134383
• Molar Refractivity: 47.747 cm^3
• Polarizability: 16.030653 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful