ethyl 2,2-difluoro-2-(pyridin-4-yl)acetate

• ChemBase ID: 246308
• Molecular Formular: C9H9F2NO2
• Molecular Mass: 201.1700664
• Monoisotopic Mass: 201.06013497
• SMILES: C(C(=O)OCC)(c1ccncc1)(F)F
• Canonical SMILES: CCOC(=O)C(c1ccncc1)(F)F
• InChI: InChI=1S/C9H9F2NO2/c1-2-14-8(13)9(10,11)7-3-5-12-6-4-7/h3-6H,2H2,1H3
• InChIKey: VINDOYOWWFMYAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2,2-difluoro-2-(pyridin-4-yl)acetate
• IUPAC Traditional name: ethyl 2,2-difluoro-2-(pyridin-4-yl)acetate
• Synonyms: ethyl 2,2-difluoro-2-(pyridin-4-yl)acetate

Database IDs

• MDL Number: MFCD18855453
• PubChem SID: 164302218
• PubChem CID: 59633981

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.580654
• LogD (pH = 7.4): 1.6628479
• Log P: 1.6640321
• Molar Refractivity: 44.8452 cm^3
• Polarizability: 17.1559 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.548

Product Information

• Purity: 95%