4-methoxy-N-[3-(trifluoromethyl)phenyl]aniline

• ChemBase ID: 9261
• Molecular Formular: C14H12F3NO
• Molecular Mass: 267.2463896
• Monoisotopic Mass: 267.08709867
• SMILES: N(c1ccc(cc1)OC)c1cc(ccc1)C(F)(F)F
• Canonical SMILES: COc1ccc(cc1)Nc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C14H12F3NO/c1-19-13-7-5-11(6-8-13)18-12-4-2-3-10(9-12)14(15,16)17/h2-9,18H,1H3
• InChIKey: VODIERGLAGAWQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-N-[3-(trifluoromethyl)phenyl]aniline
• IUPAC Traditional name: 4-methoxy-N-[3-(trifluoromethyl)phenyl]aniline
• Synonyms: 3-(Trifluoromethyl)-4'-methoxydiphenylamine

Database IDs

• CAS Number: 1494-26-4
• MDL Number: MFCD00143198
• PubChem SID: 160972568
• PubChem CID: 619960

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.1333194
• LogD (pH = 7.4): 4.1333485
• Log P: 4.133349
• Molar Refractivity: 66.9811 cm^3
• Polarizability: 24.60121 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: false