4-pentan-3-yl-1-(2,2,2-trifluoroethylsulfonyl)piperidine

C12H22F3NO2S — CID 142124886

IUPAC4-pentan-3-yl-1-(2,2,2-trifluoroethylsulfonyl)piperidine
SMILESCCC(CC)C1CCN(S(=O)(=O)CC(F)(F)F)CC1
InChIInChI=1S/C12H22F3NO2S/c1-3-10(4-2)11-5-7-16(8-6-11)19(17,18)9-12(13,14)15/h10-11H,3-9H2,1-2H3
InChIKeyZQOYZIOLEJHEIC-UHFFFAOYSA-N
MW301.37 g/mol
LogP3.03
Rot. Bonds5

About 4-pentan-3-yl-1-(2,2,2-trifluoroethylsulfonyl)piperidine

4-pentan-3-yl-1-(2,2,2-trifluoroethylsulfonyl)piperidine (PubChem CID 142124886) has the molecular formula C12H22F3NO2S and a molecular weight of 301.37 g/mol. Its IUPAC name is 4-pentan-3-yl-1-(2,2,2-trifluoroethylsulfonyl)piperidine.

Molecular Properties

Compound Name4-pentan-3-yl-1-(2,2,2-trifluoroethylsulfonyl)piperidine
PubChem CID142124886
Molecular FormulaC12H22F3NO2S
Molecular Weight301.37 g/mol
Exact Mass301.13
IUPAC Name4-pentan-3-yl-1-(2,2,2-trifluoroethylsulfonyl)piperidine
SMILESCCC(CC)C1CCN(S(=O)(=O)CC(F)(F)F)CC1
InChIInChI=1S/C12H22F3NO2S/c1-3-10(4-2)11-5-7-16(8-6-11)19(17,18)9-12(13,14)15/h10-11H,3-9H2,1-2H3
InChIKeyZQOYZIOLEJHEIC-UHFFFAOYSA-N
XLogP3.03
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-pentan-3-yl-1-(2,2,2-trifluoroethylsulfonyl)piperidine?
The IUPAC name of 4-pentan-3-yl-1-(2,2,2-trifluoroethylsulfonyl)piperidine (CID 142124886) is 4-pentan-3-yl-1-(2,2,2-trifluoroethylsulfonyl)piperidine.
What is the SMILES notation for 4-pentan-3-yl-1-(2,2,2-trifluoroethylsulfonyl)piperidine?
The canonical SMILES for 4-pentan-3-yl-1-(2,2,2-trifluoroethylsulfonyl)piperidine is CCC(CC)C1CCN(S(=O)(=O)CC(F)(F)F)CC1.
What is the InChIKey of 4-pentan-3-yl-1-(2,2,2-trifluoroethylsulfonyl)piperidine?
The InChIKey is ZQOYZIOLEJHEIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3NO2S/c1-3-10(4-2)11-5-7-16(8-6-11)19(17,18)9-12(13,14)15/h10-11H,3-9H2,1-2H3.
What are the key properties of 4-pentan-3-yl-1-(2,2,2-trifluoroethylsulfonyl)piperidine?
4-pentan-3-yl-1-(2,2,2-trifluoroethylsulfonyl)piperidine has a molecular weight of 301.37 g/mol, XLogP of 3.03, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pentan-3-yl-1-(2,2,2-trifluoroethylsulfonyl)piperidine is sourced from PubChem (CID 142124886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).