3-chloro-1-(difluoromethylsulfonyl)-2-methylpiperidine

C7H12ClF2NO2S — CID 130805043

IUPAC3-chloro-1-(difluoromethylsulfonyl)-2-methylpiperidine
SMILESCC1C(Cl)CCCN1S(=O)(=O)C(F)F
InChIInChI=1S/C7H12ClF2NO2S/c1-5-6(8)3-2-4-11(5)14(12,13)7(9)10/h5-7H,2-4H2,1H3
InChIKeyFMTFDGDXIIBDIW-UHFFFAOYSA-N
MW247.69 g/mol
LogP1.63
Rot. Bonds2

About 3-chloro-1-(difluoromethylsulfonyl)-2-methylpiperidine

3-chloro-1-(difluoromethylsulfonyl)-2-methylpiperidine (PubChem CID 130805043) has the molecular formula C7H12ClF2NO2S and a molecular weight of 247.69 g/mol. Its IUPAC name is 3-chloro-1-(difluoromethylsulfonyl)-2-methylpiperidine.

Molecular Properties

Compound Name3-chloro-1-(difluoromethylsulfonyl)-2-methylpiperidine
PubChem CID130805043
Molecular FormulaC7H12ClF2NO2S
Molecular Weight247.69 g/mol
Exact Mass247.02
IUPAC Name3-chloro-1-(difluoromethylsulfonyl)-2-methylpiperidine
SMILESCC1C(Cl)CCCN1S(=O)(=O)C(F)F
InChIInChI=1S/C7H12ClF2NO2S/c1-5-6(8)3-2-4-11(5)14(12,13)7(9)10/h5-7H,2-4H2,1H3
InChIKeyFMTFDGDXIIBDIW-UHFFFAOYSA-N
XLogP1.63
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.69
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-(difluoromethylsulfonyl)-2-methylpiperidine?
The IUPAC name of 3-chloro-1-(difluoromethylsulfonyl)-2-methylpiperidine (CID 130805043) is 3-chloro-1-(difluoromethylsulfonyl)-2-methylpiperidine.
What is the SMILES notation for 3-chloro-1-(difluoromethylsulfonyl)-2-methylpiperidine?
The canonical SMILES for 3-chloro-1-(difluoromethylsulfonyl)-2-methylpiperidine is CC1C(Cl)CCCN1S(=O)(=O)C(F)F.
What is the InChIKey of 3-chloro-1-(difluoromethylsulfonyl)-2-methylpiperidine?
The InChIKey is FMTFDGDXIIBDIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12ClF2NO2S/c1-5-6(8)3-2-4-11(5)14(12,13)7(9)10/h5-7H,2-4H2,1H3.
What are the key properties of 3-chloro-1-(difluoromethylsulfonyl)-2-methylpiperidine?
3-chloro-1-(difluoromethylsulfonyl)-2-methylpiperidine has a molecular weight of 247.69 g/mol, XLogP of 1.63, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-(difluoromethylsulfonyl)-2-methylpiperidine is sourced from PubChem (CID 130805043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).