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

C11H19BrF3NO3S — CID 83059594

IUPAC4-(2-bromoethoxy)-1-(4,4,4-trifluorobutylsulfonyl)piperidine
SMILESO=S(=O)(CCCC(F)(F)F)N1CCC(OCCBr)CC1
InChIInChI=1S/C11H19BrF3NO3S/c12-5-8-19-10-2-6-16(7-3-10)20(17,18)9-1-4-11(13,14)15/h10H,1-9H2
InChIKeyJWPILVCYOGLBGY-UHFFFAOYSA-N
MW382.24 g/mol
LogP2.53
Rot. Bonds7

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

4-(2-bromoethoxy)-1-(4,4,4-trifluorobutylsulfonyl)piperidine (PubChem CID 83059594) has the molecular formula C11H19BrF3NO3S and a molecular weight of 382.24 g/mol. Its IUPAC name is 4-(2-bromoethoxy)-1-(4,4,4-trifluorobutylsulfonyl)piperidine.

Molecular Properties

Compound Name4-(2-bromoethoxy)-1-(4,4,4-trifluorobutylsulfonyl)piperidine
PubChem CID83059594
Molecular FormulaC11H19BrF3NO3S
Molecular Weight382.24 g/mol
Exact Mass381.02
IUPAC Name4-(2-bromoethoxy)-1-(4,4,4-trifluorobutylsulfonyl)piperidine
SMILESO=S(=O)(CCCC(F)(F)F)N1CCC(OCCBr)CC1
InChIInChI=1S/C11H19BrF3NO3S/c12-5-8-19-10-2-6-16(7-3-10)20(17,18)9-1-4-11(13,14)15/h10H,1-9H2
InChIKeyJWPILVCYOGLBGY-UHFFFAOYSA-N
XLogP2.53
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.24
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 4-(2-bromoethoxy)-1-(4,4,4-trifluorobutylsulfonyl)piperidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromoethoxy)-1-(4,4,4-trifluorobutylsulfonyl)piperidine?
The IUPAC name of 4-(2-bromoethoxy)-1-(4,4,4-trifluorobutylsulfonyl)piperidine (CID 83059594) is 4-(2-bromoethoxy)-1-(4,4,4-trifluorobutylsulfonyl)piperidine.
What is the SMILES notation for 4-(2-bromoethoxy)-1-(4,4,4-trifluorobutylsulfonyl)piperidine?
The canonical SMILES for 4-(2-bromoethoxy)-1-(4,4,4-trifluorobutylsulfonyl)piperidine is O=S(=O)(CCCC(F)(F)F)N1CCC(OCCBr)CC1.
What is the InChIKey of 4-(2-bromoethoxy)-1-(4,4,4-trifluorobutylsulfonyl)piperidine?
The InChIKey is JWPILVCYOGLBGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19BrF3NO3S/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-bromoethoxy)-1-(4,4,4-trifluorobutylsulfonyl)piperidine?
4-(2-bromoethoxy)-1-(4,4,4-trifluorobutylsulfonyl)piperidine has a molecular weight of 382.24 g/mol, XLogP of 2.53, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromoethoxy)-1-(4,4,4-trifluorobutylsulfonyl)piperidine is sourced from PubChem (CID 83059594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).