(1-ethyl-4,4-difluoropyrrolidin-3-yl) trifluoromethanesulfonate

C7H10F5NO3S — CID 129248147

IUPAC(1-ethyl-4,4-difluoropyrrolidin-3-yl) trifluoromethanesulfonate
SMILESCCN1CC(OS(=O)(=O)C(F)(F)F)C(F)(F)C1
InChIInChI=1S/C7H10F5NO3S/c1-2-13-3-5(6(8,9)4-13)16-17(14,15)7(10,11)12/h5H,2-4H2,1H3
InChIKeyVKGDUDVXXBLKDK-UHFFFAOYSA-N
MW283.22 g/mol
LogP1.19
Rot. Bonds3

About (1-ethyl-4,4-difluoropyrrolidin-3-yl) trifluoromethanesulfonate

(1-ethyl-4,4-difluoropyrrolidin-3-yl) trifluoromethanesulfonate (PubChem CID 129248147) has the molecular formula C7H10F5NO3S and a molecular weight of 283.22 g/mol. Its IUPAC name is (1-ethyl-4,4-difluoropyrrolidin-3-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(1-ethyl-4,4-difluoropyrrolidin-3-yl) trifluoromethanesulfonate
PubChem CID129248147
Molecular FormulaC7H10F5NO3S
Molecular Weight283.22 g/mol
Exact Mass283.03
IUPAC Name(1-ethyl-4,4-difluoropyrrolidin-3-yl) trifluoromethanesulfonate
SMILESCCN1CC(OS(=O)(=O)C(F)(F)F)C(F)(F)C1
InChIInChI=1S/C7H10F5NO3S/c1-2-13-3-5(6(8,9)4-13)16-17(14,15)7(10,11)12/h5H,2-4H2,1H3
InChIKeyVKGDUDVXXBLKDK-UHFFFAOYSA-N
XLogP1.19
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.22
LogP ≤ 51.19
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 (1-ethyl-4,4-difluoropyrrolidin-3-yl) trifluoromethanesulfonate?
The IUPAC name of (1-ethyl-4,4-difluoropyrrolidin-3-yl) trifluoromethanesulfonate (CID 129248147) is (1-ethyl-4,4-difluoropyrrolidin-3-yl) trifluoromethanesulfonate.
What is the SMILES notation for (1-ethyl-4,4-difluoropyrrolidin-3-yl) trifluoromethanesulfonate?
The canonical SMILES for (1-ethyl-4,4-difluoropyrrolidin-3-yl) trifluoromethanesulfonate is CCN1CC(OS(=O)(=O)C(F)(F)F)C(F)(F)C1.
What is the InChIKey of (1-ethyl-4,4-difluoropyrrolidin-3-yl) trifluoromethanesulfonate?
The InChIKey is VKGDUDVXXBLKDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F5NO3S/c1-2-13-3-5(6(8,9)4-13)16-17(14,15)7(10,11)12/h5H,2-4H2,1H3.
What are the key properties of (1-ethyl-4,4-difluoropyrrolidin-3-yl) trifluoromethanesulfonate?
(1-ethyl-4,4-difluoropyrrolidin-3-yl) trifluoromethanesulfonate has a molecular weight of 283.22 g/mol, XLogP of 1.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethyl-4,4-difluoropyrrolidin-3-yl) trifluoromethanesulfonate is sourced from PubChem (CID 129248147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).