[4-(2,2-difluoroethoxy)pyridin-2-yl]methanamine

• ChemBase ID: 247728
• Molecular Formular: C8H10F2N2O
• Molecular Mass: 188.1746064
• Monoisotopic Mass: 188.07611939
• SMILES: n1c(cc(OCC(F)F)cc1)CN
• Canonical SMILES: NCc1nccc(c1)OCC(F)F
• InChI: InChI=1S/C8H10F2N2O/c9-8(10)5-13-7-1-2-12-6(3-7)4-11/h1-3,8H,4-5,11H2
• InChIKey: OEJSCBJWSVWOTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(2,2-difluoroethoxy)pyridin-2-yl]methanamine
• IUPAC Traditional name: [4-(2,2-difluoroethoxy)pyridin-2-yl]methanamine
• Synonyms: [4-(2,2-difluoroethoxy)pyridin-2-yl]methanamine

Database IDs

• PubChem SID: 164303638
• PubChem CID: 71758289

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.4065595
• LogD (pH = 7.4): -0.7865434
• Log P: 0.2714782
• Molar Refractivity: 42.8759 cm^3
• Polarizability: 16.685566 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 71 - 73°C
• Hydrophobicity(logP): 0.592

Product Information

• Purity: 95%