1-(3,4-dihydroxypyrrolidin-1-yl)-2,2,2-trifluoroethanone

C6H8F3NO3 — CID 21103637

IUPAC1-(3,4-dihydroxypyrrolidin-1-yl)-2,2,2-trifluoroethanone
SMILESO=C(N1CC(O)C(O)C1)C(F)(F)F
InChIInChI=1S/C6H8F3NO3/c7-6(8,9)5(13)10-1-3(11)4(12)2-10/h3-4,11-12H,1-2H2
InChIKeyAOYGXCUJPNVZRZ-UHFFFAOYSA-N
MW199.13 g/mol
LogP-0.89
Rot. Bonds

About 1-(3,4-dihydroxypyrrolidin-1-yl)-2,2,2-trifluoroethanone

1-(3,4-dihydroxypyrrolidin-1-yl)-2,2,2-trifluoroethanone (PubChem CID 21103637) has the molecular formula C6H8F3NO3 and a molecular weight of 199.13 g/mol. Its IUPAC name is 1-(3,4-dihydroxypyrrolidin-1-yl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(3,4-dihydroxypyrrolidin-1-yl)-2,2,2-trifluoroethanone
PubChem CID21103637
Molecular FormulaC6H8F3NO3
Molecular Weight199.13 g/mol
Exact Mass199.05
IUPAC Name1-(3,4-dihydroxypyrrolidin-1-yl)-2,2,2-trifluoroethanone
SMILESO=C(N1CC(O)C(O)C1)C(F)(F)F
InChIInChI=1S/C6H8F3NO3/c7-6(8,9)5(13)10-1-3(11)4(12)2-10/h3-4,11-12H,1-2H2
InChIKeyAOYGXCUJPNVZRZ-UHFFFAOYSA-N
XLogP-0.89
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.13
LogP ≤ 5-0.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydroxypyrrolidin-1-yl)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(3,4-dihydroxypyrrolidin-1-yl)-2,2,2-trifluoroethanone (CID 21103637) is 1-(3,4-dihydroxypyrrolidin-1-yl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(3,4-dihydroxypyrrolidin-1-yl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(3,4-dihydroxypyrrolidin-1-yl)-2,2,2-trifluoroethanone is O=C(N1CC(O)C(O)C1)C(F)(F)F.
What is the InChIKey of 1-(3,4-dihydroxypyrrolidin-1-yl)-2,2,2-trifluoroethanone?
The InChIKey is AOYGXCUJPNVZRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F3NO3/c7-6(8,9)5(13)10-1-3(11)4(12)2-10/h3-4,11-12H,1-2H2.
What are the key properties of 1-(3,4-dihydroxypyrrolidin-1-yl)-2,2,2-trifluoroethanone?
1-(3,4-dihydroxypyrrolidin-1-yl)-2,2,2-trifluoroethanone has a molecular weight of 199.13 g/mol, XLogP of -0.89, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydroxypyrrolidin-1-yl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 21103637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).