6-[(difluoromethyl)sulfanyl]pyridin-3-amine

• ChemBase ID: 241084
• Molecular Formular: C6H6F2N2S
• Molecular Mass: 176.1870464
• Monoisotopic Mass: 176.02197564
• SMILES: S(c1ncc(N)cc1)C(F)F
• Canonical SMILES: FC(Sc1ccc(cn1)N)F
• InChI: InChI=1S/C6H6F2N2S/c7-6(8)11-5-2-1-4(9)3-10-5/h1-3,6H,9H2
• InChIKey: IDGBCHSXGJJLAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(difluoromethyl)sulfanyl]pyridin-3-amine
• IUPAC Traditional name: 6-[(difluoromethyl)sulfanyl]pyridin-3-amine
• Synonyms: 6-[(difluoromethyl)sulfanyl]pyridin-3-amine

Database IDs

• MDL Number: MFCD11635689
• PubChem SID: 164296994
• PubChem CID: 43301395

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2078786
• LogD (pH = 7.4): 2.2088635
• Log P: 2.208876
• Molar Refractivity: 41.8517 cm^3
• Polarizability: 15.031607 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.903

Product Information

• Purity: 95%