(1-propylpyrrolidin-3-yl) trifluoromethanesulfonate

C8H14F3NO3S — CID 142633435

IUPAC(1-propylpyrrolidin-3-yl) trifluoromethanesulfonate
SMILESCCCN1CCC(OS(=O)(=O)C(F)(F)F)C1
InChIInChI=1S/C8H14F3NO3S/c1-2-4-12-5-3-7(6-12)15-16(13,14)8(9,10)11/h7H,2-6H2,1H3
InChIKeyCKLPJSDAEHEAEQ-UHFFFAOYSA-N
MW261.26 g/mol
LogP1.34
Rot. Bonds4

About (1-propylpyrrolidin-3-yl) trifluoromethanesulfonate

(1-propylpyrrolidin-3-yl) trifluoromethanesulfonate (PubChem CID 142633435) has the molecular formula C8H14F3NO3S and a molecular weight of 261.26 g/mol. Its IUPAC name is (1-propylpyrrolidin-3-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(1-propylpyrrolidin-3-yl) trifluoromethanesulfonate
PubChem CID142633435
Molecular FormulaC8H14F3NO3S
Molecular Weight261.26 g/mol
Exact Mass261.06
IUPAC Name(1-propylpyrrolidin-3-yl) trifluoromethanesulfonate
SMILESCCCN1CCC(OS(=O)(=O)C(F)(F)F)C1
InChIInChI=1S/C8H14F3NO3S/c1-2-4-12-5-3-7(6-12)15-16(13,14)8(9,10)11/h7H,2-6H2,1H3
InChIKeyCKLPJSDAEHEAEQ-UHFFFAOYSA-N
XLogP1.34
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
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

N-methoxyethyl-N-methylpyrrolidinium trifluoromethanesulfonate
CID 122553764
3-(3,3-Difluoropyrrolidin-1-yl)propyl methanesulfonate
CID 88948734
Butyl trifluoromethanesulfonate;1-methylpyrrolidine
CID 89621251
(4,4-Difluoro-1-methylpyrrolidin-3-yl) trifluoromethanesulfonate
CID 129247842
(4,4-Difluoro-1-propan-2-ylpyrrolidin-3-yl) trifluoromethanesulfonate
CID 129247878
(1-Ethyl-4,4-difluoropyrrolidin-3-yl) trifluoromethanesulfonate
CID 129248147
(5-Methyl-1-propylpyrrolidin-3-yl) trifluoromethanesulfonate
CID 139882990
2-(3,3-Difluoropyrrolidin-1-yl)ethyl methanesulfonate
CID 148069970
[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl] methanesulfonate
CID 169004912
[1-(2,2-Difluoroethyl)pyrrolidin-3-yl] methanesulfonate
CID 169766220
1-Methylpyrrolidine;propyl trifluoromethanesulfonate
CID 174735404
1-(3-Methoxypropyl)-1-methylpyrrolidin-1-ium;trifluoromethanesulfonate
CID 176072688

Frequently Asked Questions

What is the IUPAC name of (1-propylpyrrolidin-3-yl) trifluoromethanesulfonate?
The IUPAC name of (1-propylpyrrolidin-3-yl) trifluoromethanesulfonate (CID 142633435) is (1-propylpyrrolidin-3-yl) trifluoromethanesulfonate.
What is the SMILES notation for (1-propylpyrrolidin-3-yl) trifluoromethanesulfonate?
The canonical SMILES for (1-propylpyrrolidin-3-yl) trifluoromethanesulfonate is CCCN1CCC(OS(=O)(=O)C(F)(F)F)C1.
What is the InChIKey of (1-propylpyrrolidin-3-yl) trifluoromethanesulfonate?
The InChIKey is CKLPJSDAEHEAEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F3NO3S/c1-2-4-12-5-3-7(6-12)15-16(13,14)8(9,10)11/h7H,2-6H2,1H3.
What are the key properties of (1-propylpyrrolidin-3-yl) trifluoromethanesulfonate?
(1-propylpyrrolidin-3-yl) trifluoromethanesulfonate has a molecular weight of 261.26 g/mol, XLogP of 1.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-propylpyrrolidin-3-yl) trifluoromethanesulfonate is sourced from PubChem (CID 142633435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).