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

• ChemBase ID: 243733
• Molecular Formular: C8H10F2N2O
• Molecular Mass: 188.1746064
• Monoisotopic Mass: 188.07611939
• SMILES: c1(nccc(c1)CN)OCC(F)F
• Canonical SMILES: NCc1ccnc(c1)OCC(F)F
• InChI: InChI=1S/C8H10F2N2O/c9-7(10)5-13-8-3-6(4-11)1-2-12-8/h1-3,7H,4-5,11H2
• InChIKey: HBVFKNAVLMBSQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164299643
• PubChem CID: 71757333

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.16358
• LogD (pH = 7.4): -0.9952086
• Log P: 0.7844638
• Molar Refractivity: 43.7116 cm^3
• Polarizability: 16.690271 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.992

Product Information

• Purity: 95%