4-(2-methoxyphenoxy)-3-(trifluoromethyl)aniline

• ChemBase ID: 20198
• Molecular Formular: C14H12F3NO2
• Molecular Mass: 283.2457896
• Monoisotopic Mass: 283.08201329
• SMILES: c1(C(F)(F)F)c(Oc2c(OC)cccc2)ccc(c1)N
• Canonical SMILES: COc1ccccc1Oc1ccc(cc1C(F)(F)F)N
• InChI: InChI=1S/C14H12F3NO2/c1-19-12-4-2-3-5-13(12)20-11-7-6-9(18)8-10(11)14(15,16)17/h2-8H,18H2,1H3
• InChIKey: SNJFYBKGFRPAIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methoxyphenoxy)-3-(trifluoromethyl)aniline
• IUPAC Traditional name: 4-(2-methoxyphenoxy)-3-(trifluoromethyl)aniline
• Synonyms: 4-(2-Methoxyphenoxy)-3-(trifluoromethyl)aniline

Database IDs

• MDL Number: MFCD08688090
• PubChem SID: 160983505
• PubChem CID: 17605593

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3614058
• LogD (pH = 7.4): 3.3647416
• Log P: 3.3647842
• Molar Refractivity: 69.4361 cm^3
• Polarizability: 25.399576 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false