4-(chloromethyl)-1-(difluoromethylsulfonyl)piperidine

C7H12ClF2NO2S — CID 63401084

IUPAC4-(chloromethyl)-1-(difluoromethylsulfonyl)piperidine
SMILESO=S(=O)(C(F)F)N1CCC(CCl)CC1
InChIInChI=1S/C7H12ClF2NO2S/c8-5-6-1-3-11(4-2-6)14(12,13)7(9)10/h6-7H,1-5H2
InChIKeyVWFSLXKYVAFTLS-UHFFFAOYSA-N
MW247.69 g/mol
LogP1.49
Rot. Bonds3

About 4-(chloromethyl)-1-(difluoromethylsulfonyl)piperidine

4-(chloromethyl)-1-(difluoromethylsulfonyl)piperidine (PubChem CID 63401084) has the molecular formula C7H12ClF2NO2S and a molecular weight of 247.69 g/mol. Its IUPAC name is 4-(chloromethyl)-1-(difluoromethylsulfonyl)piperidine.

Molecular Properties

Compound Name4-(chloromethyl)-1-(difluoromethylsulfonyl)piperidine
PubChem CID63401084
Molecular FormulaC7H12ClF2NO2S
Molecular Weight247.69 g/mol
Exact Mass247.02
IUPAC Name4-(chloromethyl)-1-(difluoromethylsulfonyl)piperidine
SMILESO=S(=O)(C(F)F)N1CCC(CCl)CC1
InChIInChI=1S/C7H12ClF2NO2S/c8-5-6-1-3-11(4-2-6)14(12,13)7(9)10/h6-7H,1-5H2
InChIKeyVWFSLXKYVAFTLS-UHFFFAOYSA-N
XLogP1.49
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
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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Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-1-(difluoromethylsulfonyl)piperidine?
The IUPAC name of 4-(chloromethyl)-1-(difluoromethylsulfonyl)piperidine (CID 63401084) is 4-(chloromethyl)-1-(difluoromethylsulfonyl)piperidine.
What is the SMILES notation for 4-(chloromethyl)-1-(difluoromethylsulfonyl)piperidine?
The canonical SMILES for 4-(chloromethyl)-1-(difluoromethylsulfonyl)piperidine is O=S(=O)(C(F)F)N1CCC(CCl)CC1.
What is the InChIKey of 4-(chloromethyl)-1-(difluoromethylsulfonyl)piperidine?
The InChIKey is VWFSLXKYVAFTLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12ClF2NO2S/c8-5-6-1-3-11(4-2-6)14(12,13)7(9)10/h6-7H,1-5H2.
What are the key properties of 4-(chloromethyl)-1-(difluoromethylsulfonyl)piperidine?
4-(chloromethyl)-1-(difluoromethylsulfonyl)piperidine has a molecular weight of 247.69 g/mol, XLogP of 1.49, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-1-(difluoromethylsulfonyl)piperidine is sourced from PubChem (CID 63401084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).