3-ethynyl-4,4-difluoro-3-hydroxy-1-methylpyrrolidin-2-one

C7H7F2NO2 — CID 170326304

IUPAC3-ethynyl-4,4-difluoro-3-hydroxy-1-methylpyrrolidin-2-one
SMILESC#CC1(O)C(=O)N(C)CC1(F)F
InChIInChI=1S/C7H7F2NO2/c1-3-6(12)5(11)10(2)4-7(6,8)9/h1,12H,4H2,2H3
InChIKeyGKVIVKKMFDHIJC-UHFFFAOYSA-N
MW175.13 g/mol
LogP-0.54
Rot. Bonds

About 3-ethynyl-4,4-difluoro-3-hydroxy-1-methylpyrrolidin-2-one

3-ethynyl-4,4-difluoro-3-hydroxy-1-methylpyrrolidin-2-one (PubChem CID 170326304) has the molecular formula C7H7F2NO2 and a molecular weight of 175.13 g/mol. Its IUPAC name is 3-ethynyl-4,4-difluoro-3-hydroxy-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name3-ethynyl-4,4-difluoro-3-hydroxy-1-methylpyrrolidin-2-one
PubChem CID170326304
Molecular FormulaC7H7F2NO2
Molecular Weight175.13 g/mol
Exact Mass175.04
IUPAC Name3-ethynyl-4,4-difluoro-3-hydroxy-1-methylpyrrolidin-2-one
SMILESC#CC1(O)C(=O)N(C)CC1(F)F
InChIInChI=1S/C7H7F2NO2/c1-3-6(12)5(11)10(2)4-7(6,8)9/h1,12H,4H2,2H3
InChIKeyGKVIVKKMFDHIJC-UHFFFAOYSA-N
XLogP-0.54
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.13
LogP ≤ 5-0.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethynyl-4,4-difluoro-3-hydroxy-1-methylpyrrolidin-2-one?
The IUPAC name of 3-ethynyl-4,4-difluoro-3-hydroxy-1-methylpyrrolidin-2-one (CID 170326304) is 3-ethynyl-4,4-difluoro-3-hydroxy-1-methylpyrrolidin-2-one.
What is the SMILES notation for 3-ethynyl-4,4-difluoro-3-hydroxy-1-methylpyrrolidin-2-one?
The canonical SMILES for 3-ethynyl-4,4-difluoro-3-hydroxy-1-methylpyrrolidin-2-one is C#CC1(O)C(=O)N(C)CC1(F)F.
What is the InChIKey of 3-ethynyl-4,4-difluoro-3-hydroxy-1-methylpyrrolidin-2-one?
The InChIKey is GKVIVKKMFDHIJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F2NO2/c1-3-6(12)5(11)10(2)4-7(6,8)9/h1,12H,4H2,2H3.
What are the key properties of 3-ethynyl-4,4-difluoro-3-hydroxy-1-methylpyrrolidin-2-one?
3-ethynyl-4,4-difluoro-3-hydroxy-1-methylpyrrolidin-2-one has a molecular weight of 175.13 g/mol, XLogP of -0.54, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynyl-4,4-difluoro-3-hydroxy-1-methylpyrrolidin-2-one is sourced from PubChem (CID 170326304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).