3-fluoro-4-[2-(trifluoromethyl)phenoxy]aniline

• ChemBase ID: 264347
• Molecular Formular: C13H9F4NO
• Molecular Mass: 271.2102728
• Monoisotopic Mass: 271.06202679
• SMILES: C(c1c(Oc2c(cc(N)cc2)F)cccc1)(F)(F)F
• Canonical SMILES: Nc1ccc(c(c1)F)Oc1ccccc1C(F)(F)F
• InChI: InChI=1S/C13H9F4NO/c14-10-7-8(18)5-6-12(10)19-11-4-2-1-3-9(11)13(15,16)17/h1-7H,18H2
• InChIKey: HIIIVABZLPUXHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-4-[2-(trifluoromethyl)phenoxy]aniline
• IUPAC Traditional name: 3-fluoro-4-[2-(trifluoromethyl)phenoxy]aniline
• Synonyms: 3-fluoro-4-[2-(trifluoromethyl)phenoxy]aniline

Database IDs

• MDL Number: MFCD12469916
• PubChem SID: 164320257
• PubChem CID: 28972698

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.6633873
• LogD (pH = 7.4): 3.6651351
• Log P: 3.6651576
• Molar Refractivity: 63.1893 cm^3
• Polarizability: 22.661026 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.119

Product Information

• Purity: 95%