2-(4-methoxyphenoxy)-5-(trifluoromethyl)aniline

• ChemBase ID: 6601
• Molecular Formular: C14H12F3NO2
• Molecular Mass: 283.2457896
• Monoisotopic Mass: 283.08201329
• SMILES: c1c(ccc(c1N)Oc1ccc(cc1)OC)C(F)(F)F
• Canonical SMILES: COc1ccc(cc1)Oc1ccc(cc1N)C(F)(F)F
• InChI: InChI=1S/C14H12F3NO2/c1-19-10-3-5-11(6-4-10)20-13-7-2-9(8-12(13)18)14(15,16)17/h2-8H,18H2,1H3
• InChIKey: PKPSWDNMWOYYEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methoxyphenoxy)-5-(trifluoromethyl)aniline
• IUPAC Traditional name: 2-(4-methoxyphenoxy)-5-(trifluoromethyl)aniline
• Synonyms: 3-Amino-4-(4-methoxyphenoxy)benzotrifluoride 97%; 3-Amino-4-(4-methoxyphenoxy)benzotrifluoride

Database IDs

• CAS Number: 62966-74-9
• MDL Number: MFCD00792432
• PubChem SID: 160969908
• PubChem CID: 2735929

CALCULATED PROPERTIES

• Acid pKa: 19.85892
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3646173
• LogD (pH = 7.4): 3.364782
• Log P: 3.3647842
• Molar Refractivity: 69.4361 cm^3
• Polarizability: 25.398743 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 73-75°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false