3-[(2,4-difluorophenyl)sulfanyl]piperidine

• ChemBase ID: 235845
• Molecular Formular: C11H13F2NS
• Molecular Mass: 229.2894264
• Monoisotopic Mass: 229.07367686
• SMILES: c1(c(cc(cc1)F)F)SC1CNCCC1
• Canonical SMILES: Fc1ccc(c(c1)F)SC1CCCNC1
• InChI: InChI=1S/C11H13F2NS/c12-8-3-4-11(10(13)6-8)15-9-2-1-5-14-7-9/h3-4,6,9,14H,1-2,5,7H2
• InChIKey: JFLUUGBXSOSSKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2,4-difluorophenyl)sulfanyl]piperidine
• IUPAC Traditional name: 3-[(2,4-difluorophenyl)sulfanyl]piperidine
• Synonyms: 3-[(2,4-difluorophenyl)sulfanyl]piperidine

Database IDs

• MDL Number: MFCD16076891
• PubChem SID: 164291755
• PubChem CID: 61685036

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.4601352
• LogD (pH = 7.4): 0.68542576
• Log P: 2.7025182
• Molar Refractivity: 59.3607 cm^3
• Polarizability: 22.72577 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.075

Product Information

• Purity: 95%