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

• ChemBase ID: 20195
• Molecular Formular: C13H9F4NO
• Molecular Mass: 271.2102728
• Monoisotopic Mass: 271.06202679
• SMILES: c1(C(F)(F)F)c(Oc2c(F)cccc2)ccc(c1)N
• Canonical SMILES: Nc1ccc(c(c1)C(F)(F)F)Oc1ccccc1F
• InChI: InChI=1S/C13H9F4NO/c14-10-3-1-2-4-12(10)19-11-6-5-8(18)7-9(11)13(15,16)17/h1-7H,18H2
• InChIKey: ISFWLTCIWFREGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-fluorophenoxy)-3-(trifluoromethyl)aniline
• IUPAC Traditional name: 4-(2-fluorophenoxy)-3-(trifluoromethyl)aniline
• Synonyms: 4-(2-Fluorophenoxy)-3-(trifluoromethyl)aniline

Database IDs

• MDL Number: MFCD08687910
• PubChem SID: 160983502
• PubChem CID: 17605599

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.6626925
• LogD (pH = 7.4): 3.6651263
• Log P: 3.6651576
• Molar Refractivity: 63.1893 cm^3
• Polarizability: 22.660917 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false