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

• ChemBase ID: 20301
• Molecular Formular: C13H9F4NO
• Molecular Mass: 271.2102728
• Monoisotopic Mass: 271.06202679
• SMILES: c1(C(F)(F)F)c(ccc(c1)Oc1ccc(F)cc1)N
• Canonical SMILES: Fc1ccc(cc1)Oc1ccc(c(c1)C(F)(F)F)N
• InChI: InChI=1S/C13H9F4NO/c14-8-1-3-9(4-2-8)19-10-5-6-12(18)11(7-10)13(15,16)17/h1-7H,18H2
• InChIKey: JYXYSTKHJJWGRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08687913
• PubChem SID: 160983608
• PubChem CID: 26189944

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.664919
• LogD (pH = 7.4): 3.6651545
• Log P: 3.6651576
• Molar Refractivity: 63.1893 cm^3
• Polarizability: 22.660994 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