(4,4-difluoro-1-propan-2-ylpyrrolidin-3-yl) trifluoromethanesulfonate

C8H12F5NO3S — CID 129247878

IUPAC(4,4-difluoro-1-propan-2-ylpyrrolidin-3-yl) trifluoromethanesulfonate
SMILESCC(C)N1CC(OS(=O)(=O)C(F)(F)F)C(F)(F)C1
InChIInChI=1S/C8H12F5NO3S/c1-5(2)14-3-6(7(9,10)4-14)17-18(15,16)8(11,12)13/h5-6H,3-4H2,1-2H3
InChIKeyOJSCHOXNOYFNES-UHFFFAOYSA-N
MW297.25 g/mol
LogP1.58
Rot. Bonds3

About (4,4-difluoro-1-propan-2-ylpyrrolidin-3-yl) trifluoromethanesulfonate

(4,4-difluoro-1-propan-2-ylpyrrolidin-3-yl) trifluoromethanesulfonate (PubChem CID 129247878) has the molecular formula C8H12F5NO3S and a molecular weight of 297.25 g/mol. Its IUPAC name is (4,4-difluoro-1-propan-2-ylpyrrolidin-3-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(4,4-difluoro-1-propan-2-ylpyrrolidin-3-yl) trifluoromethanesulfonate
PubChem CID129247878
Molecular FormulaC8H12F5NO3S
Molecular Weight297.25 g/mol
Exact Mass297.05
IUPAC Name(4,4-difluoro-1-propan-2-ylpyrrolidin-3-yl) trifluoromethanesulfonate
SMILESCC(C)N1CC(OS(=O)(=O)C(F)(F)F)C(F)(F)C1
InChIInChI=1S/C8H12F5NO3S/c1-5(2)14-3-6(7(9,10)4-14)17-18(15,16)8(11,12)13/h5-6H,3-4H2,1-2H3
InChIKeyOJSCHOXNOYFNES-UHFFFAOYSA-N
XLogP1.58
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.25
LogP ≤ 51.58
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 (4,4-difluoro-1-propan-2-ylpyrrolidin-3-yl) trifluoromethanesulfonate?
The IUPAC name of (4,4-difluoro-1-propan-2-ylpyrrolidin-3-yl) trifluoromethanesulfonate (CID 129247878) is (4,4-difluoro-1-propan-2-ylpyrrolidin-3-yl) trifluoromethanesulfonate.
What is the SMILES notation for (4,4-difluoro-1-propan-2-ylpyrrolidin-3-yl) trifluoromethanesulfonate?
The canonical SMILES for (4,4-difluoro-1-propan-2-ylpyrrolidin-3-yl) trifluoromethanesulfonate is CC(C)N1CC(OS(=O)(=O)C(F)(F)F)C(F)(F)C1.
What is the InChIKey of (4,4-difluoro-1-propan-2-ylpyrrolidin-3-yl) trifluoromethanesulfonate?
The InChIKey is OJSCHOXNOYFNES-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F5NO3S/c1-5(2)14-3-6(7(9,10)4-14)17-18(15,16)8(11,12)13/h5-6H,3-4H2,1-2H3.
What are the key properties of (4,4-difluoro-1-propan-2-ylpyrrolidin-3-yl) trifluoromethanesulfonate?
(4,4-difluoro-1-propan-2-ylpyrrolidin-3-yl) trifluoromethanesulfonate has a molecular weight of 297.25 g/mol, XLogP of 1.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-difluoro-1-propan-2-ylpyrrolidin-3-yl) trifluoromethanesulfonate is sourced from PubChem (CID 129247878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).