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

• ChemBase ID: 229959
• Molecular Formular: C13H9BrF3NO
• Molecular Mass: 332.1158696
• Monoisotopic Mass: 330.98196057
• SMILES: C(c1cc(c(Oc2ccc(Br)cc2)cc1)N)(F)(F)F
• Canonical SMILES: Brc1ccc(cc1)Oc1ccc(cc1N)C(F)(F)F
• InChI: InChI=1S/C13H9BrF3NO/c14-9-2-4-10(5-3-9)19-12-6-1-8(7-11(12)18)13(15,16)17/h1-7H,18H2
• InChIKey: TVNUQAGFIPEJFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromophenoxy)-5-(trifluoromethyl)aniline
• IUPAC Traditional name: 2-(4-bromophenoxy)-5-(trifluoromethyl)aniline
• Synonyms: 2-(4-Bromo-phenoxy)-5-trifluoromethyl-phenylamine

Database IDs

• MDL Number: MFCD03966882
• PubChem SID: 164285869
• PubChem CID: 2392304

CALCULATED PROPERTIES

• Acid pKa: 19.854864
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.2910805
• LogD (pH = 7.4): 4.2912064
• Log P: 4.2912083
• Molar Refractivity: 70.5957 cm^3
• Polarizability: 25.863617 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 19 - 21°C
• Hydrophobicity(logP): 5.429

Product Information

• Purity: 95%