4-ethyl-5-methyl-3-(2,2,2-trifluoroethanimidoyl)cyclopent-2-en-1-one

C10H12F3NO — CID 139425204

IUPAC4-ethyl-5-methyl-3-(2,2,2-trifluoroethanimidoyl)cyclopent-2-en-1-one
SMILES[H]/N=C(/C1=CC(=O)C(C)C1CC)C(F)(F)F
InChIInChI=1S/C10H12F3NO/c1-3-6-5(2)8(15)4-7(6)9(14)10(11,12)13/h4-6,14H,3H2,1-2H3/b14-9-
InChIKeyRQXYQBNHCNFYGA-ZROIWOOFSA-N
MW219.21 g/mol
LogP2.74
Rot. Bonds2

About 4-ethyl-5-methyl-3-(2,2,2-trifluoroethanimidoyl)cyclopent-2-en-1-one

4-ethyl-5-methyl-3-(2,2,2-trifluoroethanimidoyl)cyclopent-2-en-1-one (PubChem CID 139425204) has the molecular formula C10H12F3NO and a molecular weight of 219.21 g/mol. Its IUPAC name is 4-ethyl-5-methyl-3-(2,2,2-trifluoroethanimidoyl)cyclopent-2-en-1-one.

Molecular Properties

Compound Name4-ethyl-5-methyl-3-(2,2,2-trifluoroethanimidoyl)cyclopent-2-en-1-one
PubChem CID139425204
Molecular FormulaC10H12F3NO
Molecular Weight219.21 g/mol
Exact Mass219.09
IUPAC Name4-ethyl-5-methyl-3-(2,2,2-trifluoroethanimidoyl)cyclopent-2-en-1-one
SMILES[H]/N=C(/C1=CC(=O)C(C)C1CC)C(F)(F)F
InChIInChI=1S/C10H12F3NO/c1-3-6-5(2)8(15)4-7(6)9(14)10(11,12)13/h4-6,14H,3H2,1-2H3/b14-9-
InChIKeyRQXYQBNHCNFYGA-ZROIWOOFSA-N
XLogP2.74
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.21
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-5-methyl-3-(2,2,2-trifluoroethanimidoyl)cyclopent-2-en-1-one?
The IUPAC name of 4-ethyl-5-methyl-3-(2,2,2-trifluoroethanimidoyl)cyclopent-2-en-1-one (CID 139425204) is 4-ethyl-5-methyl-3-(2,2,2-trifluoroethanimidoyl)cyclopent-2-en-1-one.
What is the SMILES notation for 4-ethyl-5-methyl-3-(2,2,2-trifluoroethanimidoyl)cyclopent-2-en-1-one?
The canonical SMILES for 4-ethyl-5-methyl-3-(2,2,2-trifluoroethanimidoyl)cyclopent-2-en-1-one is [H]/N=C(/C1=CC(=O)C(C)C1CC)C(F)(F)F.
What is the InChIKey of 4-ethyl-5-methyl-3-(2,2,2-trifluoroethanimidoyl)cyclopent-2-en-1-one?
The InChIKey is RQXYQBNHCNFYGA-ZROIWOOFSA-N. The full InChI is InChI=1S/C10H12F3NO/c1-3-6-5(2)8(15)4-7(6)9(14)10(11,12)13/h4-6,14H,3H2,1-2H3/b14-9-.
What are the key properties of 4-ethyl-5-methyl-3-(2,2,2-trifluoroethanimidoyl)cyclopent-2-en-1-one?
4-ethyl-5-methyl-3-(2,2,2-trifluoroethanimidoyl)cyclopent-2-en-1-one has a molecular weight of 219.21 g/mol, XLogP of 2.74, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-5-methyl-3-(2,2,2-trifluoroethanimidoyl)cyclopent-2-en-1-one is sourced from PubChem (CID 139425204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).