3-(2-chloroethyl)-1-(difluoromethylsulfonyl)piperidine

C8H14ClF2NO2S — CID 63400672

IUPAC3-(2-chloroethyl)-1-(difluoromethylsulfonyl)piperidine
SMILESO=S(=O)(C(F)F)N1CCCC(CCCl)C1
InChIInChI=1S/C8H14ClF2NO2S/c9-4-3-7-2-1-5-12(6-7)15(13,14)8(10)11/h7-8H,1-6H2
InChIKeyMZVNTORDMIMFKY-UHFFFAOYSA-N
MW261.72 g/mol
LogP1.88
Rot. Bonds4

About 3-(2-chloroethyl)-1-(difluoromethylsulfonyl)piperidine

3-(2-chloroethyl)-1-(difluoromethylsulfonyl)piperidine (PubChem CID 63400672) has the molecular formula C8H14ClF2NO2S and a molecular weight of 261.72 g/mol. Its IUPAC name is 3-(2-chloroethyl)-1-(difluoromethylsulfonyl)piperidine.

Molecular Properties

Compound Name3-(2-chloroethyl)-1-(difluoromethylsulfonyl)piperidine
PubChem CID63400672
Molecular FormulaC8H14ClF2NO2S
Molecular Weight261.72 g/mol
Exact Mass261.04
IUPAC Name3-(2-chloroethyl)-1-(difluoromethylsulfonyl)piperidine
SMILESO=S(=O)(C(F)F)N1CCCC(CCCl)C1
InChIInChI=1S/C8H14ClF2NO2S/c9-4-3-7-2-1-5-12(6-7)15(13,14)8(10)11/h7-8H,1-6H2
InChIKeyMZVNTORDMIMFKY-UHFFFAOYSA-N
XLogP1.88
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.72
LogP ≤ 51.88
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
1-(3-Chloropropylsulfonyl)-3-(trifluoromethyl)piperidine
CID 54936376
3-(Chloromethyl)-1-(difluoromethylsulfonyl)piperidine
CID 63397105
2-(2-Chloroethyl)-1-(difluoromethylsulfonyl)piperidine
CID 63397257
4-(Chloromethyl)-1-(difluoromethylsulfonyl)piperidine
CID 63401084
1-(Chloromethylsulfonyl)-3-(trifluoromethyl)piperidine
CID 63665554
1-((Chloromethyl)sulfonyl)-4-(trifluoromethyl)piperidine
CID 65532806
1-(3-Chloropropylsulfonyl)-4-(trifluoromethyl)piperidine
CID 65532997
1-(2-Chloroethylsulfonyl)-3-(trifluoromethyl)piperidine
CID 65744593
1-(1-Chloropropan-2-ylsulfonyl)-3-(trifluoromethyl)piperidine
CID 65745938
1-(4-Chlorobutylsulfonyl)-3-(trifluoromethyl)piperidine
CID 65746127
1-(1-Chloropropan-2-ylsulfonyl)-4-(trifluoromethyl)piperidine
CID 65757978

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloroethyl)-1-(difluoromethylsulfonyl)piperidine?
The IUPAC name of 3-(2-chloroethyl)-1-(difluoromethylsulfonyl)piperidine (CID 63400672) is 3-(2-chloroethyl)-1-(difluoromethylsulfonyl)piperidine.
What is the SMILES notation for 3-(2-chloroethyl)-1-(difluoromethylsulfonyl)piperidine?
The canonical SMILES for 3-(2-chloroethyl)-1-(difluoromethylsulfonyl)piperidine is O=S(=O)(C(F)F)N1CCCC(CCCl)C1.
What is the InChIKey of 3-(2-chloroethyl)-1-(difluoromethylsulfonyl)piperidine?
The InChIKey is MZVNTORDMIMFKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14ClF2NO2S/c9-4-3-7-2-1-5-12(6-7)15(13,14)8(10)11/h7-8H,1-6H2.
What are the key properties of 3-(2-chloroethyl)-1-(difluoromethylsulfonyl)piperidine?
3-(2-chloroethyl)-1-(difluoromethylsulfonyl)piperidine has a molecular weight of 261.72 g/mol, XLogP of 1.88, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloroethyl)-1-(difluoromethylsulfonyl)piperidine is sourced from PubChem (CID 63400672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).