2-[(2,2-difluoroethenyl)oxy]-1-phenylethan-1-amine

• ChemBase ID: 277230
• Molecular Formular: C10H11F2NO
• Molecular Mass: 199.1972464
• Monoisotopic Mass: 199.08087042
• SMILES: C(=COCC(c1ccccc1)N)(F)F
• Canonical SMILES: NC(c1ccccc1)COC=C(F)F
• InChI: InChI=1S/C10H11F2NO/c11-10(12)7-14-6-9(13)8-4-2-1-3-5-8/h1-5,7,9H,6,13H2
• InChIKey: QWAORMIIRAEZGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2,2-difluoroethenyl)oxy]-1-phenylethan-1-amine
• IUPAC Traditional name: 2-[(2,2-difluoroethenyl)oxy]-1-phenylethanamine
• Synonyms: 2-[(2,2-difluoroethenyl)oxy]-1-phenylethan-1-amine

Database IDs

• MDL Number: MFCD19686380
• PubChem SID: 164333140
• PubChem CID: 54594569

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1155574
• LogD (pH = 7.4): 0.18003911
• Log P: 1.7956301
• Molar Refractivity: 60.0669 cm^3
• Polarizability: 19.118782 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.226

Product Information

• Purity: 95%