2,2-difluoro-1-(4-hydroxy-2-methylpyrrolidin-1-yl)ethanone

C7H11F2NO2 — CID 131134004

IUPAC2,2-difluoro-1-(4-hydroxy-2-methylpyrrolidin-1-yl)ethanone
SMILESCC1CC(O)CN1C(=O)C(F)F
InChIInChI=1S/C7H11F2NO2/c1-4-2-5(11)3-10(4)7(12)6(8)9/h4-6,11H,2-3H2,1H3
InChIKeyQJALNILFCNUCLG-UHFFFAOYSA-N
MW179.17 g/mol
LogP0.23
Rot. Bonds1

About 2,2-difluoro-1-(4-hydroxy-2-methylpyrrolidin-1-yl)ethanone

2,2-difluoro-1-(4-hydroxy-2-methylpyrrolidin-1-yl)ethanone (PubChem CID 131134004) has the molecular formula C7H11F2NO2 and a molecular weight of 179.17 g/mol. Its IUPAC name is 2,2-difluoro-1-(4-hydroxy-2-methylpyrrolidin-1-yl)ethanone.

Molecular Properties

Compound Name2,2-difluoro-1-(4-hydroxy-2-methylpyrrolidin-1-yl)ethanone
PubChem CID131134004
Molecular FormulaC7H11F2NO2
Molecular Weight179.17 g/mol
Exact Mass179.08
IUPAC Name2,2-difluoro-1-(4-hydroxy-2-methylpyrrolidin-1-yl)ethanone
SMILESCC1CC(O)CN1C(=O)C(F)F
InChIInChI=1S/C7H11F2NO2/c1-4-2-5(11)3-10(4)7(12)6(8)9/h4-6,11H,2-3H2,1H3
InChIKeyQJALNILFCNUCLG-UHFFFAOYSA-N
XLogP0.23
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.17
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-1-(4-hydroxy-2-methylpyrrolidin-1-yl)ethanone?
The IUPAC name of 2,2-difluoro-1-(4-hydroxy-2-methylpyrrolidin-1-yl)ethanone (CID 131134004) is 2,2-difluoro-1-(4-hydroxy-2-methylpyrrolidin-1-yl)ethanone.
What is the SMILES notation for 2,2-difluoro-1-(4-hydroxy-2-methylpyrrolidin-1-yl)ethanone?
The canonical SMILES for 2,2-difluoro-1-(4-hydroxy-2-methylpyrrolidin-1-yl)ethanone is CC1CC(O)CN1C(=O)C(F)F.
What is the InChIKey of 2,2-difluoro-1-(4-hydroxy-2-methylpyrrolidin-1-yl)ethanone?
The InChIKey is QJALNILFCNUCLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F2NO2/c1-4-2-5(11)3-10(4)7(12)6(8)9/h4-6,11H,2-3H2,1H3.
What are the key properties of 2,2-difluoro-1-(4-hydroxy-2-methylpyrrolidin-1-yl)ethanone?
2,2-difluoro-1-(4-hydroxy-2-methylpyrrolidin-1-yl)ethanone has a molecular weight of 179.17 g/mol, XLogP of 0.23, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-1-(4-hydroxy-2-methylpyrrolidin-1-yl)ethanone is sourced from PubChem (CID 131134004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).