4-chloro-1-(4,4,4-trifluorobutylsulfonyl)piperidine

C9H15ClF3NO2S — CID 83058395

IUPAC4-chloro-1-(4,4,4-trifluorobutylsulfonyl)piperidine
SMILESO=S(=O)(CCCC(F)(F)F)N1CCC(Cl)CC1
InChIInChI=1S/C9H15ClF3NO2S/c10-8-2-5-14(6-3-8)17(15,16)7-1-4-9(11,12)13/h8H,1-7H2
InChIKeyAFWXACYDWGHMDW-UHFFFAOYSA-N
MW293.74 g/mol
LogP2.36
Rot. Bonds4

About 4-chloro-1-(4,4,4-trifluorobutylsulfonyl)piperidine

4-chloro-1-(4,4,4-trifluorobutylsulfonyl)piperidine (PubChem CID 83058395) has the molecular formula C9H15ClF3NO2S and a molecular weight of 293.74 g/mol. Its IUPAC name is 4-chloro-1-(4,4,4-trifluorobutylsulfonyl)piperidine.

Molecular Properties

Compound Name4-chloro-1-(4,4,4-trifluorobutylsulfonyl)piperidine
PubChem CID83058395
Molecular FormulaC9H15ClF3NO2S
Molecular Weight293.74 g/mol
Exact Mass293.05
IUPAC Name4-chloro-1-(4,4,4-trifluorobutylsulfonyl)piperidine
SMILESO=S(=O)(CCCC(F)(F)F)N1CCC(Cl)CC1
InChIInChI=1S/C9H15ClF3NO2S/c10-8-2-5-14(6-3-8)17(15,16)7-1-4-9(11,12)13/h8H,1-7H2
InChIKeyAFWXACYDWGHMDW-UHFFFAOYSA-N
XLogP2.36
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.74
LogP ≤ 52.36
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-chloro-1-(4,4,4-trifluorobutylsulfonyl)piperidine?
The IUPAC name of 4-chloro-1-(4,4,4-trifluorobutylsulfonyl)piperidine (CID 83058395) is 4-chloro-1-(4,4,4-trifluorobutylsulfonyl)piperidine.
What is the SMILES notation for 4-chloro-1-(4,4,4-trifluorobutylsulfonyl)piperidine?
The canonical SMILES for 4-chloro-1-(4,4,4-trifluorobutylsulfonyl)piperidine is O=S(=O)(CCCC(F)(F)F)N1CCC(Cl)CC1.
What is the InChIKey of 4-chloro-1-(4,4,4-trifluorobutylsulfonyl)piperidine?
The InChIKey is AFWXACYDWGHMDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15ClF3NO2S/c10-8-2-5-14(6-3-8)17(15,16)7-1-4-9(11,12)13/h8H,1-7H2.
What are the key properties of 4-chloro-1-(4,4,4-trifluorobutylsulfonyl)piperidine?
4-chloro-1-(4,4,4-trifluorobutylsulfonyl)piperidine has a molecular weight of 293.74 g/mol, XLogP of 2.36, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(4,4,4-trifluorobutylsulfonyl)piperidine is sourced from PubChem (CID 83058395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).