3-[3-chloro-2-(3-fluorophenyl)propyl]-1-methylsulfonylpiperidine

C15H21ClFNO2S — CID 79620402

IUPAC3-[3-chloro-2-(3-fluorophenyl)propyl]-1-methylsulfonylpiperidine
SMILESCS(=O)(=O)N1CCCC(CC(CCl)c2cccc(F)c2)C1
InChIInChI=1S/C15H21ClFNO2S/c1-21(19,20)18-7-3-4-12(11-18)8-14(10-16)13-5-2-6-15(17)9-13/h2,5-6,9,12,14H,3-4,7-8,10-11H2,1H3
InChIKeyMOFYQNUYEXBFEM-UHFFFAOYSA-N
MW333.86 g/mol
LogP3.21
Rot. Bonds5

About 3-[3-chloro-2-(3-fluorophenyl)propyl]-1-methylsulfonylpiperidine

3-[3-chloro-2-(3-fluorophenyl)propyl]-1-methylsulfonylpiperidine (PubChem CID 79620402) has the molecular formula C15H21ClFNO2S and a molecular weight of 333.86 g/mol. Its IUPAC name is 3-[3-chloro-2-(3-fluorophenyl)propyl]-1-methylsulfonylpiperidine.

Molecular Properties

Compound Name3-[3-chloro-2-(3-fluorophenyl)propyl]-1-methylsulfonylpiperidine
PubChem CID79620402
Molecular FormulaC15H21ClFNO2S
Molecular Weight333.86 g/mol
Exact Mass333.10
IUPAC Name3-[3-chloro-2-(3-fluorophenyl)propyl]-1-methylsulfonylpiperidine
SMILESCS(=O)(=O)N1CCCC(CC(CCl)c2cccc(F)c2)C1
InChIInChI=1S/C15H21ClFNO2S/c1-21(19,20)18-7-3-4-12(11-18)8-14(10-16)13-5-2-6-15(17)9-13/h2,5-6,9,12,14H,3-4,7-8,10-11H2,1H3
InChIKeyMOFYQNUYEXBFEM-UHFFFAOYSA-N
XLogP3.21
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.86
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-[3-chloro-2-(3-chlorophenyl)propyl]-1-methylsulfonylpiperidine
CID 79620403
1-(3-fluorophenyl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]ethanamine
CID 79610680
2-(3-chlorophenyl)-3-(1-methylsulfonylpiperidin-3-yl)propan-1-amine
CID 79619905
2-(4-fluorophenyl)-3-(1-methylsulfonylpiperidin-3-yl)propan-1-ol
CID 79620266
2-(1-methylsulfonylpiperidin-3-yl)-1-phenylethanamine
CID 79610284
1-(3-chlorophenyl)-N-methyl-2-(1-methylsulfonylpiperidin-3-yl)ethanamine
CID 79609321
1-(2,5-difluorophenyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanamine
CID 79612441
1-(3-chloro-4-fluorophenyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanamine
CID 79612155
1-(4-fluoro-2-methylphenyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanol
CID 79609526
1-(2-chloro-6-fluorophenyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanamine
CID 105011071
3-[3-bromo-2-(4-methylphenyl)propyl]-1-methylsulfonylpiperidine
CID 79620394
[1-(5-fluoro-3-pyridinyl)-2-(1-methylsulfonylpiperidin-3-yl)ethyl]hydrazine
CID 105322812

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-2-(3-fluorophenyl)propyl]-1-methylsulfonylpiperidine?
The IUPAC name of 3-[3-chloro-2-(3-fluorophenyl)propyl]-1-methylsulfonylpiperidine (CID 79620402) is 3-[3-chloro-2-(3-fluorophenyl)propyl]-1-methylsulfonylpiperidine.
What is the SMILES notation for 3-[3-chloro-2-(3-fluorophenyl)propyl]-1-methylsulfonylpiperidine?
The canonical SMILES for 3-[3-chloro-2-(3-fluorophenyl)propyl]-1-methylsulfonylpiperidine is CS(=O)(=O)N1CCCC(CC(CCl)c2cccc(F)c2)C1.
What is the InChIKey of 3-[3-chloro-2-(3-fluorophenyl)propyl]-1-methylsulfonylpiperidine?
The InChIKey is MOFYQNUYEXBFEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClFNO2S/c1-21(19,20)18-7-3-4-12(11-18)8-14(10-16)13-5-2-6-15(17)9-13/h2,5-6,9,12,14H,3-4,7-8,10-11H2,1H3.
What are the key properties of 3-[3-chloro-2-(3-fluorophenyl)propyl]-1-methylsulfonylpiperidine?
3-[3-chloro-2-(3-fluorophenyl)propyl]-1-methylsulfonylpiperidine has a molecular weight of 333.86 g/mol, XLogP of 3.21, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-2-(3-fluorophenyl)propyl]-1-methylsulfonylpiperidine is sourced from PubChem (CID 79620402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).