4-methoxy-2-(trifluoromethyl)aniline hydrochloride

• ChemBase ID: 20263
• Molecular Formular: C8H9ClF3NO
• Molecular Mass: 227.6113696
• Monoisotopic Mass: 227.03247625
• SMILES: c1(C(F)(F)F)c(ccc(c1)OC)N.Cl
• Canonical SMILES: COc1ccc(c(c1)C(F)(F)F)N.Cl
• InChI: InChI=1S/C8H8F3NO.ClH/c1-13-5-2-3-7(12)6(4-5)8(9,10)11;/h2-4H,12H2,1H3;1H
• InChIKey: AORFTHQHDDZQDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-2-(trifluoromethyl)aniline hydrochloride
• IUPAC Traditional name: 4-methoxy-2-(trifluoromethyl)aniline hydrochloride
• Synonyms: 4-Methoxy-2-(trifluoromethyl)phenylamine hydrochloride

Database IDs

• MDL Number: MFCD10687211
• PubChem SID: 160983570
• PubChem CID: 46735586

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.86324
• LogD (pH = 7.4): 1.8644812
• Log P: 1.8644971
• Molar Refractivity: 43.1953 cm^3
• Polarizability: 15.223911 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false