[5-bromo-2-(trifluoromethoxy)phenyl]methanamine

• ChemBase ID: 289003
• Molecular Formular: C8H7BrF3NO
• Molecular Mass: 270.0464896
• Monoisotopic Mass: 268.96631051
• SMILES: NCc1cc(Br)ccc1OC(F)(F)F
• Canonical SMILES: NCc1cc(Br)ccc1OC(F)(F)F
• InChI: InChI=1S/C8H7BrF3NO/c9-6-1-2-7(5(3-6)4-13)14-8(10,11)12/h1-3H,4,13H2
• InChIKey: NJQPNUQKZRXPOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-bromo-2-(trifluoromethoxy)phenyl]methanamine
• IUPAC Traditional name: [5-bromo-2-(trifluoromethoxy)phenyl]methanamine
• Synonyms: (5-Bromo-2-(trifluoromethoxy)phenyl)methanamine

Database IDs

• CAS Number: 1152088-62-4
• MDL Number: MFCD03701030
• PubChem SID: 180674534
• PubChem CID: 46835524

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.44823173
• LogD (pH = 7.4): 1.8781372
• Log P: 3.2988784
• Molar Refractivity: 45.2245 cm^3
• Polarizability: 18.716442 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%