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

• ChemBase ID: 269616
• Molecular Formular: C12H7BrF3NO
• Molecular Mass: 318.0892896
• Monoisotopic Mass: 316.96631051
• SMILES: C(c1cnc(Oc2ccc(Br)cc2)cc1)(F)(F)F
• Canonical SMILES: Brc1ccc(cc1)Oc1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C12H7BrF3NO/c13-9-2-4-10(5-3-9)18-11-6-1-8(7-17-11)12(14,15)16/h1-7H
• InChIKey: VBTDRWBKGIRTPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromophenoxy)-5-(trifluoromethyl)pyridine
• IUPAC Traditional name: 2-(4-bromophenoxy)-5-(trifluoromethyl)pyridine
• Synonyms: 2-(4-bromophenoxy)-5-(trifluoromethyl)pyridine

Database IDs

• MDL Number: MFCD00204096
• PubChem SID: 164325526
• PubChem CID: 2822057

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.496911
• LogD (pH = 7.4): 4.496919
• Log P: 4.496919
• Molar Refractivity: 64.0519 cm^3
• Polarizability: 23.907625 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.636

Product Information

• Purity: 95%