3-methyl-1-(4,4,4-trifluorobutyl)pyrrole-2,5-dione

C9H10F3NO2 — CID 115520126

IUPAC3-methyl-1-(4,4,4-trifluorobutyl)pyrrole-2,5-dione
SMILESCC1=CC(=O)N(CCCC(F)(F)F)C1=O
InChIInChI=1S/C9H10F3NO2/c1-6-5-7(14)13(8(6)15)4-2-3-9(10,11)12/h5H,2-4H2,1H3
InChIKeyNTTSJGJIYAPQHZ-UHFFFAOYSA-N
MW221.18 g/mol
LogP1.64
Rot. Bonds3

About 3-methyl-1-(4,4,4-trifluorobutyl)pyrrole-2,5-dione

3-methyl-1-(4,4,4-trifluorobutyl)pyrrole-2,5-dione (PubChem CID 115520126) has the molecular formula C9H10F3NO2 and a molecular weight of 221.18 g/mol. Its IUPAC name is 3-methyl-1-(4,4,4-trifluorobutyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-methyl-1-(4,4,4-trifluorobutyl)pyrrole-2,5-dione
PubChem CID115520126
Molecular FormulaC9H10F3NO2
Molecular Weight221.18 g/mol
Exact Mass221.07
IUPAC Name3-methyl-1-(4,4,4-trifluorobutyl)pyrrole-2,5-dione
SMILESCC1=CC(=O)N(CCCC(F)(F)F)C1=O
InChIInChI=1S/C9H10F3NO2/c1-6-5-7(14)13(8(6)15)4-2-3-9(10,11)12/h5H,2-4H2,1H3
InChIKeyNTTSJGJIYAPQHZ-UHFFFAOYSA-N
XLogP1.64
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.18
LogP ≤ 51.64
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
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
1H-Pyrrole-2,5-dione, 3-methyl-1-(2-propenyl)-
CID 12119846
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
(2Z,4E)-N,N-dibutyl-2-(trifluoromethyl)hexa-2,4-dienamide
CID 15399693
1-Methyl-3-(trifluoromethyl)pyrrole-2,5-dione
CID 18513440
3-Methyl-1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl)pyrrole-2,5-dione
CID 20319913
1-(4,4,4-trifluorobutyl)-2,5-dihydro-1H-pyrrole-2,5-dione
CID 86775583
1-(1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Hexadecafluorooctyl)-3-methylpyrrole-2,5-dione
CID 88810875

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(4,4,4-trifluorobutyl)pyrrole-2,5-dione?
The IUPAC name of 3-methyl-1-(4,4,4-trifluorobutyl)pyrrole-2,5-dione (CID 115520126) is 3-methyl-1-(4,4,4-trifluorobutyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-methyl-1-(4,4,4-trifluorobutyl)pyrrole-2,5-dione?
The canonical SMILES for 3-methyl-1-(4,4,4-trifluorobutyl)pyrrole-2,5-dione is CC1=CC(=O)N(CCCC(F)(F)F)C1=O.
What is the InChIKey of 3-methyl-1-(4,4,4-trifluorobutyl)pyrrole-2,5-dione?
The InChIKey is NTTSJGJIYAPQHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3NO2/c1-6-5-7(14)13(8(6)15)4-2-3-9(10,11)12/h5H,2-4H2,1H3.
What are the key properties of 3-methyl-1-(4,4,4-trifluorobutyl)pyrrole-2,5-dione?
3-methyl-1-(4,4,4-trifluorobutyl)pyrrole-2,5-dione has a molecular weight of 221.18 g/mol, XLogP of 1.64, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(4,4,4-trifluorobutyl)pyrrole-2,5-dione is sourced from PubChem (CID 115520126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).