2-methoxy-4-(trifluoromethyl)aniline

• ChemBase ID: 97470
• Molecular Formular: C8H8F3NO
• Molecular Mass: 191.1504296
• Monoisotopic Mass: 191.05579854
• SMILES: FC(c1cc(c(cc1)N)OC)(F)F
• Canonical SMILES: COc1cc(ccc1N)C(F)(F)F
• InChI: InChI=1S/C8H8F3NO/c1-13-7-4-5(8(9,10)11)2-3-6(7)12/h2-4H,12H2,1H3
• InChIKey: LWKZYZZCYQWRTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-4-(trifluoromethyl)aniline
• IUPAC Traditional name: 2-methoxy-4-(trifluoromethyl)aniline
• Synonyms: 4-Amino-3-methoxybenzotrifluoride

Database IDs

• MDL Number: MFCD04115973
• PubChem SID: 162084077
• PubChem CID: 5161541

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.858872
• LogD (pH = 7.4): 1.8644258
• Log P: 1.8644971
• Molar Refractivity: 43.1953 cm^3
• Polarizability: 15.224909 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true