2,2-difluoro-2-(pyridin-3-yl)ethan-1-amine

• ChemBase ID: 247405
• Molecular Formular: C7H8F2N2
• Molecular Mass: 158.1486264
• Monoisotopic Mass: 158.06555471
• SMILES: C(c1cnccc1)(F)(F)CN
• Canonical SMILES: NCC(c1cccnc1)(F)F
• InChI: InChI=1S/C7H8F2N2/c8-7(9,5-10)6-2-1-3-11-4-6/h1-4H,5,10H2
• InChIKey: OUFOVXWJIAOAHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-difluoro-2-(pyridin-3-yl)ethan-1-amine
• IUPAC Traditional name: 2,2-difluoro-2-(pyridin-3-yl)ethanamine
• Synonyms: 2,2-difluoro-2-(pyridin-3-yl)ethan-1-amine

Database IDs

• MDL Number: MFCD11100800
• PubChem SID: 164303315
• PubChem CID: 53428776

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.9406081
• LogD (pH = 7.4): 0.43014857
• Log P: 0.5819845
• Molar Refractivity: 37.0425 cm^3
• Polarizability: 14.119074 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.532

Product Information

• Purity: 95%