1-(4-bromophenyl)-2-[(2,2-difluoroethenyl)oxy]ethan-1-amine

• ChemBase ID: 277229
• Molecular Formular: C10H10BrF2NO
• Molecular Mass: 278.0933064
• Monoisotopic Mass: 276.99138239
• SMILES: C(=COCC(c1ccc(cc1)Br)N)(F)F
• Canonical SMILES: NC(c1ccc(cc1)Br)COC=C(F)F
• InChI: InChI=1S/C10H10BrF2NO/c11-8-3-1-7(2-4-8)9(14)5-15-6-10(12)13/h1-4,6,9H,5,14H2
• InChIKey: MSQCJCAEALZOTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromophenyl)-2-[(2,2-difluoroethenyl)oxy]ethan-1-amine
• IUPAC Traditional name: 1-(4-bromophenyl)-2-[(2,2-difluoroethenyl)oxy]ethanamine
• Synonyms: 1-(4-bromophenyl)-2-[(2,2-difluoroethenyl)oxy]ethan-1-amine

Database IDs

• MDL Number: MFCD19686379
• PubChem SID: 164333139
• PubChem CID: 54594568

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.33550185
• LogD (pH = 7.4): 0.99056387
• Log P: 2.5643828
• Molar Refractivity: 67.6897 cm^3
• Polarizability: 22.102713 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.089

Product Information

• Purity: 95%