3,3-difluoro-5-(hydroxymethyl)-1-methylpyrrolidin-2-one

C6H9F2NO2 — CID 90054452

IUPAC3,3-difluoro-5-(hydroxymethyl)-1-methylpyrrolidin-2-one
SMILESCN1C(=O)C(F)(F)CC1CO
InChIInChI=1S/C6H9F2NO2/c1-9-4(3-10)2-6(7,8)5(9)11/h4,10H,2-3H2,1H3
InChIKeyMCCZJRIYTQJRCN-UHFFFAOYSA-N
MW165.14 g/mol
LogP-0.16
Rot. Bonds1

About 3,3-difluoro-5-(hydroxymethyl)-1-methylpyrrolidin-2-one

3,3-difluoro-5-(hydroxymethyl)-1-methylpyrrolidin-2-one (PubChem CID 90054452) has the molecular formula C6H9F2NO2 and a molecular weight of 165.14 g/mol. Its IUPAC name is 3,3-difluoro-5-(hydroxymethyl)-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name3,3-difluoro-5-(hydroxymethyl)-1-methylpyrrolidin-2-one
PubChem CID90054452
Molecular FormulaC6H9F2NO2
Molecular Weight165.14 g/mol
Exact Mass165.06
IUPAC Name3,3-difluoro-5-(hydroxymethyl)-1-methylpyrrolidin-2-one
SMILESCN1C(=O)C(F)(F)CC1CO
InChIInChI=1S/C6H9F2NO2/c1-9-4(3-10)2-6(7,8)5(9)11/h4,10H,2-3H2,1H3
InChIKeyMCCZJRIYTQJRCN-UHFFFAOYSA-N
XLogP-0.16
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.14
LogP ≤ 5-0.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-5-(hydroxymethyl)-1-methylpyrrolidin-2-one?
The IUPAC name of 3,3-difluoro-5-(hydroxymethyl)-1-methylpyrrolidin-2-one (CID 90054452) is 3,3-difluoro-5-(hydroxymethyl)-1-methylpyrrolidin-2-one.
What is the SMILES notation for 3,3-difluoro-5-(hydroxymethyl)-1-methylpyrrolidin-2-one?
The canonical SMILES for 3,3-difluoro-5-(hydroxymethyl)-1-methylpyrrolidin-2-one is CN1C(=O)C(F)(F)CC1CO.
What is the InChIKey of 3,3-difluoro-5-(hydroxymethyl)-1-methylpyrrolidin-2-one?
The InChIKey is MCCZJRIYTQJRCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F2NO2/c1-9-4(3-10)2-6(7,8)5(9)11/h4,10H,2-3H2,1H3.
What are the key properties of 3,3-difluoro-5-(hydroxymethyl)-1-methylpyrrolidin-2-one?
3,3-difluoro-5-(hydroxymethyl)-1-methylpyrrolidin-2-one has a molecular weight of 165.14 g/mol, XLogP of -0.16, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-5-(hydroxymethyl)-1-methylpyrrolidin-2-one is sourced from PubChem (CID 90054452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).