2,4-dimethoxy-5-(trifluoromethyl)aniline

• ChemBase ID: 95569
• Molecular Formular: C9H10F3NO2
• Molecular Mass: 221.1764096
• Monoisotopic Mass: 221.06636323
• SMILES: Nc1cc(c(cc1OC)OC)C(F)(F)F
• Canonical SMILES: COc1cc(OC)c(cc1C(F)(F)F)N
• InChI: InChI=1S/C9H10F3NO2/c1-14-7-4-8(15-2)6(13)3-5(7)9(10,11)12/h3-4H,13H2,1-2H3
• InChIKey: RCOAFFRLRHZLJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dimethoxy-5-(trifluoromethyl)aniline
• IUPAC Traditional name: 2,4-dimethoxy-5-(trifluoromethyl)aniline
• Synonyms: 2,4-Dimethoxy-5-(trifluoromethyl)aniline

Database IDs

• CAS Number: 228401-47-6
• MDL Number: MFCD00119625
• PubChem SID: 162082218
• PubChem CID: 2780003

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.691947
• LogD (pH = 7.4): 1.7066352
• Log P: 1.7068259
• Molar Refractivity: 49.6585 cm^3
• Polarizability: 17.788996 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78-80°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: TECH