5-bromo-2-(difluoromethoxy)aniline

• ChemBase ID: 278305
• Molecular Formular: C7H6BrF2NO
• Molecular Mass: 238.0294464
• Monoisotopic Mass: 236.96008226
• SMILES: c1(c(cc(cc1)Br)N)OC(F)F
• Canonical SMILES: FC(Oc1ccc(cc1N)Br)F
• InChI: InChI=1S/C7H6BrF2NO/c8-4-1-2-6(5(11)3-4)12-7(9)10/h1-3,7H,11H2
• InChIKey: UMLLZNUIVKDJHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-(difluoromethoxy)aniline
• IUPAC Traditional name: 5-bromo-2-(difluoromethoxy)aniline
• Synonyms: 5-bromo-2-(difluoromethoxy)aniline

Database IDs

• MDL Number: MFCD15526767
• PubChem SID: 164334215
• PubChem CID: 50989653

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6808174
• LogD (pH = 7.4): 2.6821425
• Log P: 2.6821594
• Molar Refractivity: 44.8533 cm^3
• Polarizability: 16.660494 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.704

Product Information

• Purity: 95%