3-chloro-1-(difluoromethylsulfonyl)-4-methylpiperidine

C7H12ClF2NO2S — CID 102962581

IUPAC3-chloro-1-(difluoromethylsulfonyl)-4-methylpiperidine
SMILESCC1CCN(S(=O)(=O)C(F)F)CC1Cl
InChIInChI=1S/C7H12ClF2NO2S/c1-5-2-3-11(4-6(5)8)14(12,13)7(9)10/h5-7H,2-4H2,1H3
InChIKeyITFXIFUQAXWNFR-UHFFFAOYSA-N
MW247.69 g/mol
LogP1.49
Rot. Bonds2

About 3-chloro-1-(difluoromethylsulfonyl)-4-methylpiperidine

3-chloro-1-(difluoromethylsulfonyl)-4-methylpiperidine (PubChem CID 102962581) has the molecular formula C7H12ClF2NO2S and a molecular weight of 247.69 g/mol. Its IUPAC name is 3-chloro-1-(difluoromethylsulfonyl)-4-methylpiperidine.

Molecular Properties

Compound Name3-chloro-1-(difluoromethylsulfonyl)-4-methylpiperidine
PubChem CID102962581
Molecular FormulaC7H12ClF2NO2S
Molecular Weight247.69 g/mol
Exact Mass247.02
IUPAC Name3-chloro-1-(difluoromethylsulfonyl)-4-methylpiperidine
SMILESCC1CCN(S(=O)(=O)C(F)F)CC1Cl
InChIInChI=1S/C7H12ClF2NO2S/c1-5-2-3-11(4-6(5)8)14(12,13)7(9)10/h5-7H,2-4H2,1H3
InChIKeyITFXIFUQAXWNFR-UHFFFAOYSA-N
XLogP1.49
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 ≤ 51.49
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

4-(2-Chloroethyl)-1-(trifluoromethylsulfonyl)piperidine
CID 10912900
[3-Chloro-2-fluoro-5-(trifluoromethyl)piperidin-1-yl] methanesulfonate
CID 146461914
4-Chloro-1-(difluoromethylsulfonyl)piperidine
CID 63396711
3-(Chloromethyl)-1-(difluoromethylsulfonyl)piperidine
CID 63397105
3-Chloro-1-(difluoromethylsulfonyl)piperidine
CID 63397426
3-(2-Chloroethyl)-1-(difluoromethylsulfonyl)piperidine
CID 63400672
4-(Chloromethyl)-1-(difluoromethylsulfonyl)piperidine
CID 63401084
1-((Chloromethyl)sulfonyl)-4-(trifluoromethyl)piperidine
CID 65532806
1-(3-Chloropropylsulfonyl)-4-(trifluoromethyl)piperidine
CID 65532997
1-(1-Chloropropan-2-ylsulfonyl)-3-(trifluoromethyl)piperidine
CID 65745938
1-(1-Chloropropan-2-ylsulfonyl)-4-(trifluoromethyl)piperidine
CID 65757978
1-(4-Chlorobutylsulfonyl)-4-(trifluoromethyl)piperidine
CID 65758171

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-(difluoromethylsulfonyl)-4-methylpiperidine?
The IUPAC name of 3-chloro-1-(difluoromethylsulfonyl)-4-methylpiperidine (CID 102962581) is 3-chloro-1-(difluoromethylsulfonyl)-4-methylpiperidine.
What is the SMILES notation for 3-chloro-1-(difluoromethylsulfonyl)-4-methylpiperidine?
The canonical SMILES for 3-chloro-1-(difluoromethylsulfonyl)-4-methylpiperidine is CC1CCN(S(=O)(=O)C(F)F)CC1Cl.
What is the InChIKey of 3-chloro-1-(difluoromethylsulfonyl)-4-methylpiperidine?
The InChIKey is ITFXIFUQAXWNFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12ClF2NO2S/c1-5-2-3-11(4-6(5)8)14(12,13)7(9)10/h5-7H,2-4H2,1H3.
What are the key properties of 3-chloro-1-(difluoromethylsulfonyl)-4-methylpiperidine?
3-chloro-1-(difluoromethylsulfonyl)-4-methylpiperidine has a molecular weight of 247.69 g/mol, XLogP of 1.49, 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)-4-methylpiperidine is sourced from PubChem (CID 102962581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).