2,2-difluoro-2-(pyridin-2-yl)acetic acid

• ChemBase ID: 98436
• Molecular Formular: C7H5F2NO2
• Molecular Mass: 173.1169064
• Monoisotopic Mass: 173.02883485
• SMILES: n1c(cccc1)C(C(=O)O)(F)F
• Canonical SMILES: OC(=O)C(c1ccccn1)(F)F
• InChI: InChI=1S/C7H5F2NO2/c8-7(9,6(11)12)5-3-1-2-4-10-5/h1-4H,(H,11,12)
• InChIKey: YSLRWDAJQZZLAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-difluoro-2-(pyridin-2-yl)acetic acid
• IUPAC Traditional name: difluoro(pyridin-2-yl)acetic acid
• Synonyms: Difluoro(pyridin-2-yl)acetic acid

Database IDs

• PubChem SID: 162105111
• PubChem CID: 22185152

CALCULATED PROPERTIES

• Acid pKa: 1.7408789
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5023459
• LogD (pH = 7.4): -1.9713659
• Log P: 0.8854445
• Molar Refractivity: 34.9555 cm^3
• Polarizability: 13.350375 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant