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

C8H8F3NO — CID 139425202

IUPAC5-methyl-3-(2,2,2-trifluoroethanimidoyl)cyclopent-2-en-1-one
SMILES[H]/N=C(/C1=CC(=O)C(C)C1)C(F)(F)F
InChIInChI=1S/C8H8F3NO/c1-4-2-5(3-6(4)13)7(12)8(9,10)11/h3-4,12H,2H2,1H3/b12-7-
InChIKeyYHYMMJSCTLWOMK-GHXNOFRVSA-N
MW191.15 g/mol
LogP2.10
Rot. Bonds1

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

5-methyl-3-(2,2,2-trifluoroethanimidoyl)cyclopent-2-en-1-one (PubChem CID 139425202) has the molecular formula C8H8F3NO and a molecular weight of 191.15 g/mol. Its IUPAC name is 5-methyl-3-(2,2,2-trifluoroethanimidoyl)cyclopent-2-en-1-one.

Molecular Properties

Compound Name5-methyl-3-(2,2,2-trifluoroethanimidoyl)cyclopent-2-en-1-one
PubChem CID139425202
Molecular FormulaC8H8F3NO
Molecular Weight191.15 g/mol
Exact Mass191.06
IUPAC Name5-methyl-3-(2,2,2-trifluoroethanimidoyl)cyclopent-2-en-1-one
SMILES[H]/N=C(/C1=CC(=O)C(C)C1)C(F)(F)F
InChIInChI=1S/C8H8F3NO/c1-4-2-5(3-6(4)13)7(12)8(9,10)11/h3-4,12H,2H2,1H3/b12-7-
InChIKeyYHYMMJSCTLWOMK-GHXNOFRVSA-N
XLogP2.10
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.15
LogP ≤ 52.10
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 5-methyl-3-(2,2,2-trifluoroethanimidoyl)cyclopent-2-en-1-one?
The IUPAC name of 5-methyl-3-(2,2,2-trifluoroethanimidoyl)cyclopent-2-en-1-one (CID 139425202) is 5-methyl-3-(2,2,2-trifluoroethanimidoyl)cyclopent-2-en-1-one.
What is the SMILES notation for 5-methyl-3-(2,2,2-trifluoroethanimidoyl)cyclopent-2-en-1-one?
The canonical SMILES for 5-methyl-3-(2,2,2-trifluoroethanimidoyl)cyclopent-2-en-1-one is [H]/N=C(/C1=CC(=O)C(C)C1)C(F)(F)F.
What is the InChIKey of 5-methyl-3-(2,2,2-trifluoroethanimidoyl)cyclopent-2-en-1-one?
The InChIKey is YHYMMJSCTLWOMK-GHXNOFRVSA-N. The full InChI is InChI=1S/C8H8F3NO/c1-4-2-5(3-6(4)13)7(12)8(9,10)11/h3-4,12H,2H2,1H3/b12-7-.
What are the key properties of 5-methyl-3-(2,2,2-trifluoroethanimidoyl)cyclopent-2-en-1-one?
5-methyl-3-(2,2,2-trifluoroethanimidoyl)cyclopent-2-en-1-one has a molecular weight of 191.15 g/mol, XLogP of 2.10, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-(2,2,2-trifluoroethanimidoyl)cyclopent-2-en-1-one is sourced from PubChem (CID 139425202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).