3-(2,2,2-trifluoro-1,1-dihydroxyethyl)pyrrolidin-2-one

C6H8F3NO3 — CID 102168697

IUPAC3-(2,2,2-trifluoro-1,1-dihydroxyethyl)pyrrolidin-2-one
SMILESO=C1NCCC1C(O)(O)C(F)(F)F
InChIInChI=1S/C6H8F3NO3/c7-6(8,9)5(12,13)3-1-2-10-4(3)11/h3,12-13H,1-2H2,(H,10,11)
InChIKeyLXAWJDAQLVJKMU-UHFFFAOYSA-N
MW199.13 g/mol
LogP-0.63
Rot. Bonds1

About 3-(2,2,2-trifluoro-1,1-dihydroxyethyl)pyrrolidin-2-one

3-(2,2,2-trifluoro-1,1-dihydroxyethyl)pyrrolidin-2-one (PubChem CID 102168697) has the molecular formula C6H8F3NO3 and a molecular weight of 199.13 g/mol. Its IUPAC name is 3-(2,2,2-trifluoro-1,1-dihydroxyethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name3-(2,2,2-trifluoro-1,1-dihydroxyethyl)pyrrolidin-2-one
PubChem CID102168697
Molecular FormulaC6H8F3NO3
Molecular Weight199.13 g/mol
Exact Mass199.05
IUPAC Name3-(2,2,2-trifluoro-1,1-dihydroxyethyl)pyrrolidin-2-one
SMILESO=C1NCCC1C(O)(O)C(F)(F)F
InChIInChI=1S/C6H8F3NO3/c7-6(8,9)5(12,13)3-1-2-10-4(3)11/h3,12-13H,1-2H2,(H,10,11)
InChIKeyLXAWJDAQLVJKMU-UHFFFAOYSA-N
XLogP-0.63
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.13
LogP ≤ 5-0.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2,2-trifluoro-1,1-dihydroxyethyl)pyrrolidin-2-one?
The IUPAC name of 3-(2,2,2-trifluoro-1,1-dihydroxyethyl)pyrrolidin-2-one (CID 102168697) is 3-(2,2,2-trifluoro-1,1-dihydroxyethyl)pyrrolidin-2-one.
What is the SMILES notation for 3-(2,2,2-trifluoro-1,1-dihydroxyethyl)pyrrolidin-2-one?
The canonical SMILES for 3-(2,2,2-trifluoro-1,1-dihydroxyethyl)pyrrolidin-2-one is O=C1NCCC1C(O)(O)C(F)(F)F.
What is the InChIKey of 3-(2,2,2-trifluoro-1,1-dihydroxyethyl)pyrrolidin-2-one?
The InChIKey is LXAWJDAQLVJKMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F3NO3/c7-6(8,9)5(12,13)3-1-2-10-4(3)11/h3,12-13H,1-2H2,(H,10,11).
What are the key properties of 3-(2,2,2-trifluoro-1,1-dihydroxyethyl)pyrrolidin-2-one?
3-(2,2,2-trifluoro-1,1-dihydroxyethyl)pyrrolidin-2-one has a molecular weight of 199.13 g/mol, XLogP of -0.63, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2,2-trifluoro-1,1-dihydroxyethyl)pyrrolidin-2-one is sourced from PubChem (CID 102168697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).