3,3-difluoro-5-methyl-1-propan-2-ylpyrrolidin-2-one

C8H13F2NO — CID 123575448

IUPAC3,3-difluoro-5-methyl-1-propan-2-ylpyrrolidin-2-one
SMILESCC(C)N1C(=O)C(F)(F)CC1C
InChIInChI=1S/C8H13F2NO/c1-5(2)11-6(3)4-8(9,10)7(11)12/h5-6H,4H2,1-3H3
InChIKeyMHUKPNGLQNRPAT-UHFFFAOYSA-N
MW177.19 g/mol
LogP1.65
Rot. Bonds1

About 3,3-difluoro-5-methyl-1-propan-2-ylpyrrolidin-2-one

3,3-difluoro-5-methyl-1-propan-2-ylpyrrolidin-2-one (PubChem CID 123575448) has the molecular formula C8H13F2NO and a molecular weight of 177.19 g/mol. Its IUPAC name is 3,3-difluoro-5-methyl-1-propan-2-ylpyrrolidin-2-one.

Molecular Properties

Compound Name3,3-difluoro-5-methyl-1-propan-2-ylpyrrolidin-2-one
PubChem CID123575448
Molecular FormulaC8H13F2NO
Molecular Weight177.19 g/mol
Exact Mass177.10
IUPAC Name3,3-difluoro-5-methyl-1-propan-2-ylpyrrolidin-2-one
SMILESCC(C)N1C(=O)C(F)(F)CC1C
InChIInChI=1S/C8H13F2NO/c1-5(2)11-6(3)4-8(9,10)7(11)12/h5-6H,4H2,1-3H3
InChIKeyMHUKPNGLQNRPAT-UHFFFAOYSA-N
XLogP1.65
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.19
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-5-methyl-1-propan-2-ylpyrrolidin-2-one?
The IUPAC name of 3,3-difluoro-5-methyl-1-propan-2-ylpyrrolidin-2-one (CID 123575448) is 3,3-difluoro-5-methyl-1-propan-2-ylpyrrolidin-2-one.
What is the SMILES notation for 3,3-difluoro-5-methyl-1-propan-2-ylpyrrolidin-2-one?
The canonical SMILES for 3,3-difluoro-5-methyl-1-propan-2-ylpyrrolidin-2-one is CC(C)N1C(=O)C(F)(F)CC1C.
What is the InChIKey of 3,3-difluoro-5-methyl-1-propan-2-ylpyrrolidin-2-one?
The InChIKey is MHUKPNGLQNRPAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F2NO/c1-5(2)11-6(3)4-8(9,10)7(11)12/h5-6H,4H2,1-3H3.
What are the key properties of 3,3-difluoro-5-methyl-1-propan-2-ylpyrrolidin-2-one?
3,3-difluoro-5-methyl-1-propan-2-ylpyrrolidin-2-one has a molecular weight of 177.19 g/mol, XLogP of 1.65, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-5-methyl-1-propan-2-ylpyrrolidin-2-one is sourced from PubChem (CID 123575448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).