(1-ethylpiperidin-4-yl) trifluoromethanesulfonate

C8H14F3NO3S — CID 99110164

IUPAC(1-ethylpiperidin-4-yl) trifluoromethanesulfonate
SMILESCCN1CCC(OS(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C8H14F3NO3S/c1-2-12-5-3-7(4-6-12)15-16(13,14)8(9,10)11/h7H,2-6H2,1H3
InChIKeyNBYSMJDPOCIAGV-UHFFFAOYSA-N
MW261.26 g/mol
LogP1.34
Rot. Bonds3

About (1-ethylpiperidin-4-yl) trifluoromethanesulfonate

(1-ethylpiperidin-4-yl) trifluoromethanesulfonate (PubChem CID 99110164) has the molecular formula C8H14F3NO3S and a molecular weight of 261.26 g/mol. Its IUPAC name is (1-ethylpiperidin-4-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(1-ethylpiperidin-4-yl) trifluoromethanesulfonate
PubChem CID99110164
Molecular FormulaC8H14F3NO3S
Molecular Weight261.26 g/mol
Exact Mass261.06
IUPAC Name(1-ethylpiperidin-4-yl) trifluoromethanesulfonate
SMILESCCN1CCC(OS(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C8H14F3NO3S/c1-2-12-5-3-7(4-6-12)15-16(13,14)8(9,10)11/h7H,2-6H2,1H3
InChIKeyNBYSMJDPOCIAGV-UHFFFAOYSA-N
XLogP1.34
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.26
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1-Methylpiperidin-4-yl) trifluoromethanesulfonate
CID 59121141
(1-Phosphanylpiperidin-4-yl) trifluoromethanesulfonate
CID 59903763
[(3R,4S)-1-tert-butyl-3-fluoropiperidin-4-yl] methanesulfonate
CID 87325525
[(3S,4R)-1-tert-butyl-3-fluoropiperidin-4-yl] methanesulfonate
CID 87671176
3-(4,4-Difluoropiperidin-1-yl)propyl methanesulfonate
CID 90288851
3-(4-Fluoropiperidin-1-yl)propyl methanesulfonate
CID 90288942
Ethane;(1-methylpiperidin-4-yl) trifluoromethanesulfonate
CID 90699789
[1-(2,2,2-Trifluoroethyl)piperidin-4-yl] methanesulfonate
CID 118540616
2-(4,4-Difluoropiperidin-1-yl)ethyl methanesulfonate
CID 118647094
3-(3,3-Difluoropiperidin-1-yl)propyl methanesulfonate
CID 122552748
Ethane;(1-methylpiperidin-4-yl) trifluoromethanesulfonate
CID 123630195
[(3S)-3-fluoro-1-methylpiperidin-4-yl] trifluoromethanesulfonate
CID 132041763

Frequently Asked Questions

What is the IUPAC name of (1-ethylpiperidin-4-yl) trifluoromethanesulfonate?
The IUPAC name of (1-ethylpiperidin-4-yl) trifluoromethanesulfonate (CID 99110164) is (1-ethylpiperidin-4-yl) trifluoromethanesulfonate.
What is the SMILES notation for (1-ethylpiperidin-4-yl) trifluoromethanesulfonate?
The canonical SMILES for (1-ethylpiperidin-4-yl) trifluoromethanesulfonate is CCN1CCC(OS(=O)(=O)C(F)(F)F)CC1.
What is the InChIKey of (1-ethylpiperidin-4-yl) trifluoromethanesulfonate?
The InChIKey is NBYSMJDPOCIAGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F3NO3S/c1-2-12-5-3-7(4-6-12)15-16(13,14)8(9,10)11/h7H,2-6H2,1H3.
What are the key properties of (1-ethylpiperidin-4-yl) trifluoromethanesulfonate?
(1-ethylpiperidin-4-yl) trifluoromethanesulfonate has a molecular weight of 261.26 g/mol, XLogP of 1.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylpiperidin-4-yl) trifluoromethanesulfonate is sourced from PubChem (CID 99110164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).