4-(2-chloroethyl)-1-(trifluoromethylsulfonyl)piperidine

C8H13ClF3NO2S — CID 10912900

IUPAC4-(2-chloroethyl)-1-(trifluoromethylsulfonyl)piperidine
SMILESO=S(=O)(N1CCC(CCCl)CC1)C(F)(F)F
InChIInChI=1S/C8H13ClF3NO2S/c9-4-1-7-2-5-13(6-3-7)16(14,15)8(10,11)12/h7H,1-6H2
InChIKeyJACMYWKXQXNOMY-UHFFFAOYSA-N
MW279.71 g/mol
LogP2.18
Rot. Bonds3

About 4-(2-chloroethyl)-1-(trifluoromethylsulfonyl)piperidine

4-(2-chloroethyl)-1-(trifluoromethylsulfonyl)piperidine (PubChem CID 10912900) has the molecular formula C8H13ClF3NO2S and a molecular weight of 279.71 g/mol. Its IUPAC name is 4-(2-chloroethyl)-1-(trifluoromethylsulfonyl)piperidine.

Molecular Properties

Compound Name4-(2-chloroethyl)-1-(trifluoromethylsulfonyl)piperidine
PubChem CID10912900
Molecular FormulaC8H13ClF3NO2S
Molecular Weight279.71 g/mol
Exact Mass279.03
IUPAC Name4-(2-chloroethyl)-1-(trifluoromethylsulfonyl)piperidine
SMILESO=S(=O)(N1CCC(CCCl)CC1)C(F)(F)F
InChIInChI=1S/C8H13ClF3NO2S/c9-4-1-7-2-5-13(6-3-7)16(14,15)8(10,11)12/h7H,1-6H2
InChIKeyJACMYWKXQXNOMY-UHFFFAOYSA-N
XLogP2.18
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.71
LogP ≤ 52.18
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-(2-chloroethyl)-1-(trifluoromethylsulfonyl)piperidine?
The IUPAC name of 4-(2-chloroethyl)-1-(trifluoromethylsulfonyl)piperidine (CID 10912900) is 4-(2-chloroethyl)-1-(trifluoromethylsulfonyl)piperidine.
What is the SMILES notation for 4-(2-chloroethyl)-1-(trifluoromethylsulfonyl)piperidine?
The canonical SMILES for 4-(2-chloroethyl)-1-(trifluoromethylsulfonyl)piperidine is O=S(=O)(N1CCC(CCCl)CC1)C(F)(F)F.
What is the InChIKey of 4-(2-chloroethyl)-1-(trifluoromethylsulfonyl)piperidine?
The InChIKey is JACMYWKXQXNOMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClF3NO2S/c9-4-1-7-2-5-13(6-3-7)16(14,15)8(10,11)12/h7H,1-6H2.
What are the key properties of 4-(2-chloroethyl)-1-(trifluoromethylsulfonyl)piperidine?
4-(2-chloroethyl)-1-(trifluoromethylsulfonyl)piperidine has a molecular weight of 279.71 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloroethyl)-1-(trifluoromethylsulfonyl)piperidine is sourced from PubChem (CID 10912900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).