7-ethynyl-4-(trifluoromethyl)chromen-2-one

C₁₂H₅F₃O₂ — CID 87898812

About 7-ethynyl-4-(trifluoromethyl)chromen-2-one

7-ethynyl-4-(trifluoromethyl)chromen-2-one (PubChem CID 87898812) has the molecular formula C₁₂H₅F₃O₂ and a molecular weight of 238.16 g/mol. Its IUPAC name is 7-ethynyl-4-(trifluoromethyl)chromen-2-one.

Molecular Properties

• Compound Name: 7-ethynyl-4-(trifluoromethyl)chromen-2-one
• PubChem CID: 87898812
• Molecular Formula: C₁₂H₅F₃O₂
• Molecular Weight: 238.16 g/mol
• Exact Mass: 238.02
• IUPAC Name: 7-ethynyl-4-(trifluoromethyl)chromen-2-one
• SMILES: C#Cc1ccc2c(C(F)(F)F)cc(=O)oc2c1
• InChI: InChI=1S/C12H5F3O2/c1-2-7-3-4-8-9(12(13,14)15)6-11(16)17-10(8)5-7/h1,3-6H
• InChIKey: OPKRKOZSKAZRDM-UHFFFAOYSA-N
• XLogP: 2.79
• TPSA: 30.21 Ų
• H-Bond Acceptors: 2
• Heavy Atoms: 17
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	238.16
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-ethynyl-4-(trifluoromethyl)chromen-2-one?

The IUPAC name of 7-ethynyl-4-(trifluoromethyl)chromen-2-one (CID 87898812) is 7-ethynyl-4-(trifluoromethyl)chromen-2-one.

What is the SMILES notation for 7-ethynyl-4-(trifluoromethyl)chromen-2-one?

The canonical SMILES for 7-ethynyl-4-(trifluoromethyl)chromen-2-one is C#Cc1ccc2c(C(F)(F)F)cc(=O)oc2c1.

What is the InChIKey of 7-ethynyl-4-(trifluoromethyl)chromen-2-one?

The InChIKey is OPKRKOZSKAZRDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5F3O2/c1-2-7-3-4-8-9(12(13,14)15)6-11(16)17-10(8)5-7/h1,3-6H.

What are the key properties of 7-ethynyl-4-(trifluoromethyl)chromen-2-one?

7-ethynyl-4-(trifluoromethyl)chromen-2-one has a molecular weight of 238.16 g/mol, XLogP of 2.79, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 7-ethynyl-4-(trifluoromethyl)chromen-2-one is sourced from PubChem (CID 87898812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 87898812 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.