1-(2-bromophenyl)-2-(trifluoromethoxy)ethan-1-amine

• ChemBase ID: 277220
• Molecular Formular: C9H9BrF3NO
• Molecular Mass: 284.0730696
• Monoisotopic Mass: 282.98196057
• SMILES: C(OCC(c1c(Br)cccc1)N)(F)(F)F
• Canonical SMILES: NC(c1ccccc1Br)COC(F)(F)F
• InChI: InChI=1S/C9H9BrF3NO/c10-7-4-2-1-3-6(7)8(14)5-15-9(11,12)13/h1-4,8H,5,14H2
• InChIKey: LYCBXJGTQOUKCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-bromophenyl)-2-(trifluoromethoxy)ethan-1-amine
• IUPAC Traditional name: 1-(2-bromophenyl)-2-(trifluoromethoxy)ethanamine
• Synonyms: 1-(2-bromophenyl)-2-(trifluoromethoxy)ethan-1-amine

Database IDs

• MDL Number: MFCD19686370
• PubChem SID: 164333130
• PubChem CID: 54594559

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6181224
• LogD (pH = 7.4): 2.0470304
• Log P: 3.4693413
• Molar Refractivity: 49.475 cm^3
• Polarizability: 20.500433 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.788

Product Information

• Purity: 95%