1-(3,3-difluoropropyl)-3-methylpyrrole-2,5-dione

C8H9F2NO2 — CID 130616059

IUPAC1-(3,3-difluoropropyl)-3-methylpyrrole-2,5-dione
SMILESCC1=CC(=O)N(CCC(F)F)C1=O
InChIInChI=1S/C8H9F2NO2/c1-5-4-7(12)11(8(5)13)3-2-6(9)10/h4,6H,2-3H2,1H3
InChIKeyHUHZBSHCKSXGOE-UHFFFAOYSA-N
MW189.16 g/mol
LogP0.96
Rot. Bonds3

About 1-(3,3-difluoropropyl)-3-methylpyrrole-2,5-dione

1-(3,3-difluoropropyl)-3-methylpyrrole-2,5-dione (PubChem CID 130616059) has the molecular formula C8H9F2NO2 and a molecular weight of 189.16 g/mol. Its IUPAC name is 1-(3,3-difluoropropyl)-3-methylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-(3,3-difluoropropyl)-3-methylpyrrole-2,5-dione
PubChem CID130616059
Molecular FormulaC8H9F2NO2
Molecular Weight189.16 g/mol
Exact Mass189.06
IUPAC Name1-(3,3-difluoropropyl)-3-methylpyrrole-2,5-dione
SMILESCC1=CC(=O)N(CCC(F)F)C1=O
InChIInChI=1S/C8H9F2NO2/c1-5-4-7(12)11(8(5)13)3-2-6(9)10/h4,6H,2-3H2,1H3
InChIKeyHUHZBSHCKSXGOE-UHFFFAOYSA-N
XLogP0.96
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.16
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Maleimide, N-ethyl-2-methyl-
CID 35753
1,3-dimethyl-2,5-dihydro-1H-pyrrole-2,5-dione
CID 12412995
N-butyl-3-methyl-2,5-dihydro-2-pyrrolone
CID 13331586
3-methyl-1-(3,3,3-trifluoropropyl)-2,5-dihydro-1H-pyrrole-2,5-dione
CID 60977138
N,N-diethyl-2-(trifluoromethyl)prop-2-enamide
CID 134988475
1H-Pyrrole-2,5-dione, 3-methyl-1-(2-propenyl)-
CID 12119846
1,4-dimethyl-2H-pyrrol-5-one
CID 12394646
3-Methyl-1-propylpyrrole-2,5-dione
CID 15697210
1-Butyl-3-methyl-1H-pyrrole-2,5-dione
CID 19068312
1-Allyl-3,4-dimethyl-pyrrol-2,5-dione
CID 20141232
N-(3-prenyl)-maleimide
CID 22472409
(2Z,4E)-N,N-dibutyl-2-(trifluoromethyl)hexa-2,4-dienamide
CID 15399693

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-difluoropropyl)-3-methylpyrrole-2,5-dione?
The IUPAC name of 1-(3,3-difluoropropyl)-3-methylpyrrole-2,5-dione (CID 130616059) is 1-(3,3-difluoropropyl)-3-methylpyrrole-2,5-dione.
What is the SMILES notation for 1-(3,3-difluoropropyl)-3-methylpyrrole-2,5-dione?
The canonical SMILES for 1-(3,3-difluoropropyl)-3-methylpyrrole-2,5-dione is CC1=CC(=O)N(CCC(F)F)C1=O.
What is the InChIKey of 1-(3,3-difluoropropyl)-3-methylpyrrole-2,5-dione?
The InChIKey is HUHZBSHCKSXGOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F2NO2/c1-5-4-7(12)11(8(5)13)3-2-6(9)10/h4,6H,2-3H2,1H3.
What are the key properties of 1-(3,3-difluoropropyl)-3-methylpyrrole-2,5-dione?
1-(3,3-difluoropropyl)-3-methylpyrrole-2,5-dione has a molecular weight of 189.16 g/mol, XLogP of 0.96, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-difluoropropyl)-3-methylpyrrole-2,5-dione is sourced from PubChem (CID 130616059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).