1-(1,1,1-trifluoro-5-methyl-4-oxohexan-2-yl)pyrrole-2,5-dione

C11H12F3NO3 — CID 164822010

IUPAC1-(1,1,1-trifluoro-5-methyl-4-oxohexan-2-yl)pyrrole-2,5-dione
SMILESCC(C)C(=O)CC(N1C(=O)C=CC1=O)C(F)(F)F
InChIInChI=1S/C11H12F3NO3/c1-6(2)7(16)5-8(11(12,13)14)15-9(17)3-4-10(15)18/h3-4,6,8H,5H2,1-2H3
InChIKeyYJDPLGOFAREPFL-UHFFFAOYSA-N
MW263.21 g/mol
LogP1.46
Rot. Bonds4

About 1-(1,1,1-trifluoro-5-methyl-4-oxohexan-2-yl)pyrrole-2,5-dione

1-(1,1,1-trifluoro-5-methyl-4-oxohexan-2-yl)pyrrole-2,5-dione (PubChem CID 164822010) has the molecular formula C11H12F3NO3 and a molecular weight of 263.21 g/mol. Its IUPAC name is 1-(1,1,1-trifluoro-5-methyl-4-oxohexan-2-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(1,1,1-trifluoro-5-methyl-4-oxohexan-2-yl)pyrrole-2,5-dione
PubChem CID164822010
Molecular FormulaC11H12F3NO3
Molecular Weight263.21 g/mol
Exact Mass263.08
IUPAC Name1-(1,1,1-trifluoro-5-methyl-4-oxohexan-2-yl)pyrrole-2,5-dione
SMILESCC(C)C(=O)CC(N1C(=O)C=CC1=O)C(F)(F)F
InChIInChI=1S/C11H12F3NO3/c1-6(2)7(16)5-8(11(12,13)14)15-9(17)3-4-10(15)18/h3-4,6,8H,5H2,1-2H3
InChIKeyYJDPLGOFAREPFL-UHFFFAOYSA-N
XLogP1.46
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.21
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 23385993
CID 23385993
CID 89577588
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CID 117805134
CID 117805134
CID 123758027
CID 123758027
CID 147696697
CID 147696697
CID 156214562
CID 156214562
CID 165140988
CID 165140988
CID 166766112
CID 166766112
CID 141698238
CID 141698238
CID 157265705
CID 157265705

Frequently Asked Questions

What is the IUPAC name of 1-(1,1,1-trifluoro-5-methyl-4-oxohexan-2-yl)pyrrole-2,5-dione?
The IUPAC name of 1-(1,1,1-trifluoro-5-methyl-4-oxohexan-2-yl)pyrrole-2,5-dione (CID 164822010) is 1-(1,1,1-trifluoro-5-methyl-4-oxohexan-2-yl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(1,1,1-trifluoro-5-methyl-4-oxohexan-2-yl)pyrrole-2,5-dione?
The canonical SMILES for 1-(1,1,1-trifluoro-5-methyl-4-oxohexan-2-yl)pyrrole-2,5-dione is CC(C)C(=O)CC(N1C(=O)C=CC1=O)C(F)(F)F.
What is the InChIKey of 1-(1,1,1-trifluoro-5-methyl-4-oxohexan-2-yl)pyrrole-2,5-dione?
The InChIKey is YJDPLGOFAREPFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO3/c1-6(2)7(16)5-8(11(12,13)14)15-9(17)3-4-10(15)18/h3-4,6,8H,5H2,1-2H3.
What are the key properties of 1-(1,1,1-trifluoro-5-methyl-4-oxohexan-2-yl)pyrrole-2,5-dione?
1-(1,1,1-trifluoro-5-methyl-4-oxohexan-2-yl)pyrrole-2,5-dione has a molecular weight of 263.21 g/mol, XLogP of 1.46, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1,1-trifluoro-5-methyl-4-oxohexan-2-yl)pyrrole-2,5-dione is sourced from PubChem (CID 164822010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).