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

• ChemBase ID: 277228
• Molecular Formular: C10H10F3NO
• Molecular Mass: 217.1877096
• Monoisotopic Mass: 217.07144861
• SMILES: C(=COCC(c1ccc(cc1)F)N)(F)F
• Canonical SMILES: FC(=COCC(c1ccc(cc1)F)N)F
• InChI: InChI=1S/C10H10F3NO/c11-8-3-1-7(2-4-8)9(14)5-15-6-10(12)13/h1-4,6,9H,5,14H2
• InChIKey: NOHNCYSQVASLMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19686378
• PubChem SID: 164333138
• PubChem CID: 54594567

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.95618373
• LogD (pH = 7.4): 0.38331276
• Log P: 1.9383321
• Molar Refractivity: 60.2833 cm^3
• Polarizability: 18.91202 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.369

Product Information

• Purity: 95%