3-methyl-1-[6-(trifluoromethyl)octyl]pyrrolidine-2,5-dione

C14H22F3NO2 — CID 130252196

IUPAC3-methyl-1-[6-(trifluoromethyl)octyl]pyrrolidine-2,5-dione
SMILESCCC(CCCCCN1C(=O)CC(C)C1=O)C(F)(F)F
InChIInChI=1S/C14H22F3NO2/c1-3-11(14(15,16)17)7-5-4-6-8-18-12(19)9-10(2)13(18)20/h10-11H,3-9H2,1-2H3
InChIKeyBRSQSQWDNCPHHB-UHFFFAOYSA-N
MW293.33 g/mol
LogP3.53
Rot. Bonds7

About 3-methyl-1-[6-(trifluoromethyl)octyl]pyrrolidine-2,5-dione

3-methyl-1-[6-(trifluoromethyl)octyl]pyrrolidine-2,5-dione (PubChem CID 130252196) has the molecular formula C14H22F3NO2 and a molecular weight of 293.33 g/mol. Its IUPAC name is 3-methyl-1-[6-(trifluoromethyl)octyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-methyl-1-[6-(trifluoromethyl)octyl]pyrrolidine-2,5-dione
PubChem CID130252196
Molecular FormulaC14H22F3NO2
Molecular Weight293.33 g/mol
Exact Mass293.16
IUPAC Name3-methyl-1-[6-(trifluoromethyl)octyl]pyrrolidine-2,5-dione
SMILESCCC(CCCCCN1C(=O)CC(C)C1=O)C(F)(F)F
InChIInChI=1S/C14H22F3NO2/c1-3-11(14(15,16)17)7-5-4-6-8-18-12(19)9-10(2)13(18)20/h10-11H,3-9H2,1-2H3
InChIKeyBRSQSQWDNCPHHB-UHFFFAOYSA-N
XLogP3.53
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Valproyl-2-pyrrolidinone
CID 129151
1-(6-Fluoro-6-methyloctyl)pyrrolidine-2,5-dione
CID 164683801
1-Butyl-3-pentylpyrrolidine-2,5-dione
CID 12028442
1-(6-Iodo-6-methyloctyl)pyrrolidine-2,5-dione
CID 164665619
1-[4,4-Difluoro-2-methyl-2-(2-methylpropyl)pyrrolidin-1-yl]-2-methylpropan-1-one
CID 117638792
1-[(6R)-7-methyl-6-(trifluoromethyl)octyl]-3-propan-2-ylpyrrolidine-2,5-dione
CID 130232703
3-propan-2-yl-1-[(6R)-7,7,7-trifluoro-6-methylheptyl]pyrrolidine-2,5-dione
CID 130233326
1-[7-Methyl-6-(trifluoromethyl)octyl]-3-propan-2-ylpyrrolidine-2,5-dione
CID 130233343
3-Methyl-1-(7,7,7-trifluoro-6-methylheptyl)pyrrolidine-2,5-dione
CID 130252225
3-methyl-1-[(6R)-7,7,7-trifluoro-6-methylheptyl]pyrrolidine-2,5-dione
CID 130252259
3-methyl-1-[(6S)-7,7,7-trifluoro-6-methylheptyl]pyrrolidine-2,5-dione
CID 130252323
1-(5-Fluoro-4,5-dimethyl-6-oxoheptyl)-3-methylpyrrolidine-2,5-dione
CID 139406489

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[6-(trifluoromethyl)octyl]pyrrolidine-2,5-dione?
The IUPAC name of 3-methyl-1-[6-(trifluoromethyl)octyl]pyrrolidine-2,5-dione (CID 130252196) is 3-methyl-1-[6-(trifluoromethyl)octyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 3-methyl-1-[6-(trifluoromethyl)octyl]pyrrolidine-2,5-dione?
The canonical SMILES for 3-methyl-1-[6-(trifluoromethyl)octyl]pyrrolidine-2,5-dione is CCC(CCCCCN1C(=O)CC(C)C1=O)C(F)(F)F.
What is the InChIKey of 3-methyl-1-[6-(trifluoromethyl)octyl]pyrrolidine-2,5-dione?
The InChIKey is BRSQSQWDNCPHHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F3NO2/c1-3-11(14(15,16)17)7-5-4-6-8-18-12(19)9-10(2)13(18)20/h10-11H,3-9H2,1-2H3.
What are the key properties of 3-methyl-1-[6-(trifluoromethyl)octyl]pyrrolidine-2,5-dione?
3-methyl-1-[6-(trifluoromethyl)octyl]pyrrolidine-2,5-dione has a molecular weight of 293.33 g/mol, XLogP of 3.53, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[6-(trifluoromethyl)octyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 130252196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).