3-(difluoromethyl)-3-ethynyl-1-methylpyrrolidin-2-one

C8H9F2NO — CID 155340360

IUPAC3-(difluoromethyl)-3-ethynyl-1-methylpyrrolidin-2-one
SMILESC#CC1(C(F)F)CCN(C)C1=O
InChIInChI=1S/C8H9F2NO/c1-3-8(6(9)10)4-5-11(2)7(8)12/h1,6H,4-5H2,2H3
InChIKeyBNUVTOVJRQRAGB-UHFFFAOYSA-N
MW173.16 g/mol
LogP0.73
Rot. Bonds1

About 3-(difluoromethyl)-3-ethynyl-1-methylpyrrolidin-2-one

3-(difluoromethyl)-3-ethynyl-1-methylpyrrolidin-2-one (PubChem CID 155340360) has the molecular formula C8H9F2NO and a molecular weight of 173.16 g/mol. Its IUPAC name is 3-(difluoromethyl)-3-ethynyl-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name3-(difluoromethyl)-3-ethynyl-1-methylpyrrolidin-2-one
PubChem CID155340360
Molecular FormulaC8H9F2NO
Molecular Weight173.16 g/mol
Exact Mass173.07
IUPAC Name3-(difluoromethyl)-3-ethynyl-1-methylpyrrolidin-2-one
SMILESC#CC1(C(F)F)CCN(C)C1=O
InChIInChI=1S/C8H9F2NO/c1-3-8(6(9)10)4-5-11(2)7(8)12/h1,6H,4-5H2,2H3
InChIKeyBNUVTOVJRQRAGB-UHFFFAOYSA-N
XLogP0.73
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.16
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-(difluoromethyl)-3-ethynyl-1-methylpyrrolidin-2-one?
The IUPAC name of 3-(difluoromethyl)-3-ethynyl-1-methylpyrrolidin-2-one (CID 155340360) is 3-(difluoromethyl)-3-ethynyl-1-methylpyrrolidin-2-one.
What is the SMILES notation for 3-(difluoromethyl)-3-ethynyl-1-methylpyrrolidin-2-one?
The canonical SMILES for 3-(difluoromethyl)-3-ethynyl-1-methylpyrrolidin-2-one is C#CC1(C(F)F)CCN(C)C1=O.
What is the InChIKey of 3-(difluoromethyl)-3-ethynyl-1-methylpyrrolidin-2-one?
The InChIKey is BNUVTOVJRQRAGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F2NO/c1-3-8(6(9)10)4-5-11(2)7(8)12/h1,6H,4-5H2,2H3.
What are the key properties of 3-(difluoromethyl)-3-ethynyl-1-methylpyrrolidin-2-one?
3-(difluoromethyl)-3-ethynyl-1-methylpyrrolidin-2-one has a molecular weight of 173.16 g/mol, XLogP of 0.73, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-3-ethynyl-1-methylpyrrolidin-2-one is sourced from PubChem (CID 155340360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).