2-pyrrolidin-1-ylethyl trifluoromethanesulfonate;hydrochloride

C7H13ClF3NO3S — CID 14868585

IUPAC2-pyrrolidin-1-ylethyl trifluoromethanesulfonate;hydrochloride
SMILESCl.O=S(=O)(OCCN1CCCC1)C(F)(F)F
InChIInChI=1S/C7H12F3NO3S.ClH/c8-7(9,10)15(12,13)14-6-5-11-3-1-2-4-11;/h1-6H2;1H
InChIKeyKMDOLVNKCNEIOM-UHFFFAOYSA-N
MW283.70 g/mol
LogP1.37
Rot. Bonds4

About 2-pyrrolidin-1-ylethyl trifluoromethanesulfonate;hydrochloride

2-pyrrolidin-1-ylethyl trifluoromethanesulfonate;hydrochloride (PubChem CID 14868585) has the molecular formula C7H13ClF3NO3S and a molecular weight of 283.70 g/mol. Its IUPAC name is 2-pyrrolidin-1-ylethyl trifluoromethanesulfonate;hydrochloride.

Molecular Properties

Compound Name2-pyrrolidin-1-ylethyl trifluoromethanesulfonate;hydrochloride
PubChem CID14868585
Molecular FormulaC7H13ClF3NO3S
Molecular Weight283.70 g/mol
Exact Mass283.03
IUPAC Name2-pyrrolidin-1-ylethyl trifluoromethanesulfonate;hydrochloride
SMILESCl.O=S(=O)(OCCN1CCCC1)C(F)(F)F
InChIInChI=1S/C7H12F3NO3S.ClH/c8-7(9,10)15(12,13)14-6-5-11-3-1-2-4-11;/h1-6H2;1H
InChIKeyKMDOLVNKCNEIOM-UHFFFAOYSA-N
XLogP1.37
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.70
LogP ≤ 51.37
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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Frequently Asked Questions

What is the IUPAC name of 2-pyrrolidin-1-ylethyl trifluoromethanesulfonate;hydrochloride?
The IUPAC name of 2-pyrrolidin-1-ylethyl trifluoromethanesulfonate;hydrochloride (CID 14868585) is 2-pyrrolidin-1-ylethyl trifluoromethanesulfonate;hydrochloride.
What is the SMILES notation for 2-pyrrolidin-1-ylethyl trifluoromethanesulfonate;hydrochloride?
The canonical SMILES for 2-pyrrolidin-1-ylethyl trifluoromethanesulfonate;hydrochloride is Cl.O=S(=O)(OCCN1CCCC1)C(F)(F)F.
What is the InChIKey of 2-pyrrolidin-1-ylethyl trifluoromethanesulfonate;hydrochloride?
The InChIKey is KMDOLVNKCNEIOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F3NO3S.ClH/c8-7(9,10)15(12,13)14-6-5-11-3-1-2-4-11;/h1-6H2;1H.
What are the key properties of 2-pyrrolidin-1-ylethyl trifluoromethanesulfonate;hydrochloride?
2-pyrrolidin-1-ylethyl trifluoromethanesulfonate;hydrochloride has a molecular weight of 283.70 g/mol, XLogP of 1.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyrrolidin-1-ylethyl trifluoromethanesulfonate;hydrochloride is sourced from PubChem (CID 14868585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).