4-(2-chloroethoxy)-1-(4,4,4-trifluorobutylsulfonyl)piperidine

C11H19ClF3NO3S — CID 83059738

IUPAC4-(2-chloroethoxy)-1-(4,4,4-trifluorobutylsulfonyl)piperidine
SMILESO=S(=O)(CCCC(F)(F)F)N1CCC(OCCCl)CC1
InChIInChI=1S/C11H19ClF3NO3S/c12-5-8-19-10-2-6-16(7-3-10)20(17,18)9-1-4-11(13,14)15/h10H,1-9H2
InChIKeyJVBCBTWKVGTYBB-UHFFFAOYSA-N
MW337.79 g/mol
LogP2.38
Rot. Bonds7

About 4-(2-chloroethoxy)-1-(4,4,4-trifluorobutylsulfonyl)piperidine

4-(2-chloroethoxy)-1-(4,4,4-trifluorobutylsulfonyl)piperidine (PubChem CID 83059738) has the molecular formula C11H19ClF3NO3S and a molecular weight of 337.79 g/mol. Its IUPAC name is 4-(2-chloroethoxy)-1-(4,4,4-trifluorobutylsulfonyl)piperidine.

Molecular Properties

Compound Name4-(2-chloroethoxy)-1-(4,4,4-trifluorobutylsulfonyl)piperidine
PubChem CID83059738
Molecular FormulaC11H19ClF3NO3S
Molecular Weight337.79 g/mol
Exact Mass337.07
IUPAC Name4-(2-chloroethoxy)-1-(4,4,4-trifluorobutylsulfonyl)piperidine
SMILESO=S(=O)(CCCC(F)(F)F)N1CCC(OCCCl)CC1
InChIInChI=1S/C11H19ClF3NO3S/c12-5-8-19-10-2-6-16(7-3-10)20(17,18)9-1-4-11(13,14)15/h10H,1-9H2
InChIKeyJVBCBTWKVGTYBB-UHFFFAOYSA-N
XLogP2.38
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.79
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-chloroethoxy)-1-(4,4,4-trifluorobutylsulfonyl)piperidine?
The IUPAC name of 4-(2-chloroethoxy)-1-(4,4,4-trifluorobutylsulfonyl)piperidine (CID 83059738) is 4-(2-chloroethoxy)-1-(4,4,4-trifluorobutylsulfonyl)piperidine.
What is the SMILES notation for 4-(2-chloroethoxy)-1-(4,4,4-trifluorobutylsulfonyl)piperidine?
The canonical SMILES for 4-(2-chloroethoxy)-1-(4,4,4-trifluorobutylsulfonyl)piperidine is O=S(=O)(CCCC(F)(F)F)N1CCC(OCCCl)CC1.
What is the InChIKey of 4-(2-chloroethoxy)-1-(4,4,4-trifluorobutylsulfonyl)piperidine?
The InChIKey is JVBCBTWKVGTYBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19ClF3NO3S/c12-5-8-19-10-2-6-16(7-3-10)20(17,18)9-1-4-11(13,14)15/h10H,1-9H2.
What are the key properties of 4-(2-chloroethoxy)-1-(4,4,4-trifluorobutylsulfonyl)piperidine?
4-(2-chloroethoxy)-1-(4,4,4-trifluorobutylsulfonyl)piperidine has a molecular weight of 337.79 g/mol, XLogP of 2.38, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloroethoxy)-1-(4,4,4-trifluorobutylsulfonyl)piperidine is sourced from PubChem (CID 83059738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).