3-methyl-4-(trifluoromethoxy)aniline

• ChemBase ID: 294704
• Molecular Formular: C8H8F3NO
• Molecular Mass: 191.1504296
• Monoisotopic Mass: 191.05579854
• SMILES: Nc1ccc(OC(F)(F)F)c(C)c1
• Canonical SMILES: Nc1ccc(c(c1)C)OC(F)(F)F
• InChI: InChI=1S/C8H8F3NO/c1-5-4-6(12)2-3-7(5)13-8(9,10)11/h2-4H,12H2,1H3
• InChIKey: XUHCPLRDLVPBFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 183945-52-0
• MDL Number: MFCD18399693
• PubChem SID: 180680235
• PubChem CID: 10559604

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0542953
• LogD (pH = 7.4): 3.0884001
• Log P: 3.088853
• Molar Refractivity: 38.8699 cm^3
• Polarizability: 15.17433 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%