3,4-dimethyl-1-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidine-2,5-dione

C9H12F3NO3 — CID 103717789

IUPAC3,4-dimethyl-1-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidine-2,5-dione
SMILESCC1C(=O)N(CC(O)C(F)(F)F)C(=O)C1C
InChIInChI=1S/C9H12F3NO3/c1-4-5(2)8(16)13(7(4)15)3-6(14)9(10,11)12/h4-6,14H,3H2,1-2H3
InChIKeyCOMMXTOHIUMIGP-UHFFFAOYSA-N
MW239.19 g/mol
LogP0.55
Rot. Bonds2

About 3,4-dimethyl-1-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidine-2,5-dione

3,4-dimethyl-1-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidine-2,5-dione (PubChem CID 103717789) has the molecular formula C9H12F3NO3 and a molecular weight of 239.19 g/mol. Its IUPAC name is 3,4-dimethyl-1-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3,4-dimethyl-1-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidine-2,5-dione
PubChem CID103717789
Molecular FormulaC9H12F3NO3
Molecular Weight239.19 g/mol
Exact Mass239.08
IUPAC Name3,4-dimethyl-1-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidine-2,5-dione
SMILESCC1C(=O)N(CC(O)C(F)(F)F)C(=O)C1C
InChIInChI=1S/C9H12F3NO3/c1-4-5(2)8(16)13(7(4)15)3-6(14)9(10,11)12/h4-6,14H,3H2,1-2H3
InChIKeyCOMMXTOHIUMIGP-UHFFFAOYSA-N
XLogP0.55
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.19
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-Fluoro-2-hydroxypropyl)pyrrolidine-2,5-dione
CID 100927723
3,4-Difluoro-1-(2-hydroxyethyl)-3,4-dimethylpyrrolidine-2,5-dione
CID 58590238
1-(2-Hydroxyethyl)-3,4-dimethyl-3-(trifluoromethyl)pyrrolidine-2,5-dione
CID 58590250
Cyclopropyl-[3-(difluoromethyl)-4-hydroxypyrrolidin-1-yl]methanone
CID 118556916
cyclopropyl-[(3S,4R)-3-(difluoromethyl)-4-hydroxypyrrolidin-1-yl]methanone
CID 118556917
Rac-trans-cyclopropyl(3-(difluoromethyl)-4-hydroxypyrrolidin-1-yl)methanone
CID 131744788
1-(3,3-Difluoro-4-hydroxypyrrolidin-1-yl)-2-methylpropan-1-one
CID 165379016
N-(2-hydroxypropyl)-N-methyl-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 55060626
4-(3-Hydroxyazetidine-1-carbonyl)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 55179168
N-(2-hydroxyethyl)-N-methyl-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 60749980
3,3-Diethyl-1-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidine-2,5-dione
CID 91648310
3,4-Dimethyl-1-[2-(2,2,3,3,3-pentafluoropropoxy)ethyl]pyrrolidine-2,5-dione
CID 91651244

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-1-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidine-2,5-dione?
The IUPAC name of 3,4-dimethyl-1-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidine-2,5-dione (CID 103717789) is 3,4-dimethyl-1-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidine-2,5-dione.
What is the SMILES notation for 3,4-dimethyl-1-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidine-2,5-dione?
The canonical SMILES for 3,4-dimethyl-1-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidine-2,5-dione is CC1C(=O)N(CC(O)C(F)(F)F)C(=O)C1C.
What is the InChIKey of 3,4-dimethyl-1-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidine-2,5-dione?
The InChIKey is COMMXTOHIUMIGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3NO3/c1-4-5(2)8(16)13(7(4)15)3-6(14)9(10,11)12/h4-6,14H,3H2,1-2H3.
What are the key properties of 3,4-dimethyl-1-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidine-2,5-dione?
3,4-dimethyl-1-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidine-2,5-dione has a molecular weight of 239.19 g/mol, XLogP of 0.55, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-1-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 103717789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).