2-piperidin-1-ylethyl 2,2,2-trifluoroethanesulfonate

C9H16F3NO3S — CID 11832618

IUPAC2-piperidin-1-ylethyl 2,2,2-trifluoroethanesulfonate
SMILESO=S(=O)(CC(F)(F)F)OCCN1CCCCC1
InChIInChI=1S/C9H16F3NO3S/c10-9(11,12)8-17(14,15)16-7-6-13-4-2-1-3-5-13/h1-8H2
InChIKeyHVQGJBNRAYOBCR-UHFFFAOYSA-N
MW275.29 g/mol
LogP1.38
Rot. Bonds5

About 2-piperidin-1-ylethyl 2,2,2-trifluoroethanesulfonate

2-piperidin-1-ylethyl 2,2,2-trifluoroethanesulfonate (PubChem CID 11832618) has the molecular formula C9H16F3NO3S and a molecular weight of 275.29 g/mol. Its IUPAC name is 2-piperidin-1-ylethyl 2,2,2-trifluoroethanesulfonate.

Molecular Properties

Compound Name2-piperidin-1-ylethyl 2,2,2-trifluoroethanesulfonate
PubChem CID11832618
Molecular FormulaC9H16F3NO3S
Molecular Weight275.29 g/mol
Exact Mass275.08
IUPAC Name2-piperidin-1-ylethyl 2,2,2-trifluoroethanesulfonate
SMILESO=S(=O)(CC(F)(F)F)OCCN1CCCCC1
InChIInChI=1S/C9H16F3NO3S/c10-9(11,12)8-17(14,15)16-7-6-13-4-2-1-3-5-13/h1-8H2
InChIKeyHVQGJBNRAYOBCR-UHFFFAOYSA-N
XLogP1.38
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.29
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

3-(4,4-Difluoropiperidin-1-yl)propyl methanesulfonate
CID 90288851
2-(4,4-Difluoropiperidin-1-yl)ethyl methanesulfonate
CID 118647094
3-(3,3-Difluoropiperidin-1-yl)propyl methanesulfonate
CID 122552748
2-(1-Methylpiperidin-1-ium-1-yl)ethyl 2,2,2-trifluoroethanesulfonate
CID 137445670
2-(3-Fluoropiperidin-1-yl)ethyl methanesulfonate
CID 147354686
2-(3,3-Difluoropiperidin-1-yl)ethyl methanesulfonate
CID 147902854
2-[(3S)-3-fluoropiperidin-1-yl]ethyl methanesulfonate
CID 156310210
1-(2-Methoxyethyl)piperidine-4-sulfonyl fluoride
CID 166746756
2-[1-(Trifluoromethyl)piperidin-1-ium-1-yl]ethanesulfonate
CID 166871938
2-Piperidin-1-ylethyl ethanesulfonate
CID 18673395
2-Piperidin-1-ylethyl propane-2-sulfinate
CID 22960494
2-(1-Methylpiperidin-1-ium-1-yl)ethyl ethanesulfonate
CID 137445601

Frequently Asked Questions

What is the IUPAC name of 2-piperidin-1-ylethyl 2,2,2-trifluoroethanesulfonate?
The IUPAC name of 2-piperidin-1-ylethyl 2,2,2-trifluoroethanesulfonate (CID 11832618) is 2-piperidin-1-ylethyl 2,2,2-trifluoroethanesulfonate.
What is the SMILES notation for 2-piperidin-1-ylethyl 2,2,2-trifluoroethanesulfonate?
The canonical SMILES for 2-piperidin-1-ylethyl 2,2,2-trifluoroethanesulfonate is O=S(=O)(CC(F)(F)F)OCCN1CCCCC1.
What is the InChIKey of 2-piperidin-1-ylethyl 2,2,2-trifluoroethanesulfonate?
The InChIKey is HVQGJBNRAYOBCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NO3S/c10-9(11,12)8-17(14,15)16-7-6-13-4-2-1-3-5-13/h1-8H2.
What are the key properties of 2-piperidin-1-ylethyl 2,2,2-trifluoroethanesulfonate?
2-piperidin-1-ylethyl 2,2,2-trifluoroethanesulfonate has a molecular weight of 275.29 g/mol, XLogP of 1.38, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperidin-1-ylethyl 2,2,2-trifluoroethanesulfonate is sourced from PubChem (CID 11832618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).