8-bromo-6-fluoro-2-(1,1,2-trifluoroethyl)-2H-chromene-3-carboxylic acid

C₁₂H₇BrF₄O₃ — CID 142848555

About 8-bromo-6-fluoro-2-(1,1,2-trifluoroethyl)-2H-chromene-3-carboxylic acid

8-bromo-6-fluoro-2-(1,1,2-trifluoroethyl)-2H-chromene-3-carboxylic acid (PubChem CID 142848555) has the molecular formula C₁₂H₇BrF₄O₃ and a molecular weight of 355.08 g/mol. Its IUPAC name is 8-bromo-6-fluoro-2-(1,1,2-trifluoroethyl)-2H-chromene-3-carboxylic acid.

Molecular Properties

• Compound Name: 8-bromo-6-fluoro-2-(1,1,2-trifluoroethyl)-2H-chromene-3-carboxylic acid
• PubChem CID: 142848555
• Molecular Formula: C₁₂H₇BrF₄O₃
• Molecular Weight: 355.08 g/mol
• Exact Mass: 353.95
• IUPAC Name: 8-bromo-6-fluoro-2-(1,1,2-trifluoroethyl)-2H-chromene-3-carboxylic acid
• SMILES: O=C(O)C1=Cc2cc(F)cc(Br)c2OC1C(F)(F)CF
• InChI: InChI=1S/C12H7BrF4O3/c13-8-3-6(15)1-5-2-7(11(18)19)10(20-9(5)8)12(16,17)4-14/h1-3,10H,4H2,(H,18,19)
• InChIKey: OXSQUYVEFOBUQL-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	355.08
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 8-bromo-6-fluoro-2-(1,1,2-trifluoroethyl)-2H-chromene-3-carboxylic acid?

The IUPAC name of 8-bromo-6-fluoro-2-(1,1,2-trifluoroethyl)-2H-chromene-3-carboxylic acid (CID 142848555) is 8-bromo-6-fluoro-2-(1,1,2-trifluoroethyl)-2H-chromene-3-carboxylic acid.

What is the SMILES notation for 8-bromo-6-fluoro-2-(1,1,2-trifluoroethyl)-2H-chromene-3-carboxylic acid?

The canonical SMILES for 8-bromo-6-fluoro-2-(1,1,2-trifluoroethyl)-2H-chromene-3-carboxylic acid is O=C(O)C1=Cc2cc(F)cc(Br)c2OC1C(F)(F)CF.

What is the InChIKey of 8-bromo-6-fluoro-2-(1,1,2-trifluoroethyl)-2H-chromene-3-carboxylic acid?

The InChIKey is OXSQUYVEFOBUQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrF4O3/c13-8-3-6(15)1-5-2-7(11(18)19)10(20-9(5)8)12(16,17)4-14/h1-3,10H,4H2,(H,18,19).

What are the key properties of 8-bromo-6-fluoro-2-(1,1,2-trifluoroethyl)-2H-chromene-3-carboxylic acid?

8-bromo-6-fluoro-2-(1,1,2-trifluoroethyl)-2H-chromene-3-carboxylic acid has a molecular weight of 355.08 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 8-bromo-6-fluoro-2-(1,1,2-trifluoroethyl)-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 142848555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 142848555 — identifiers, structure, computed properties (public domain)

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