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

C₁₃H₁₀BrF₃O₃ — CID 142976588

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

8-bromo-6-methyl-2-(1,1,2-trifluoroethyl)-2H-chromene-3-carboxylic acid (PubChem CID 142976588) has the molecular formula C₁₃H₁₀BrF₃O₃ and a molecular weight of 351.12 g/mol. Its IUPAC name is 8-bromo-6-methyl-2-(1,1,2-trifluoroethyl)-2H-chromene-3-carboxylic acid.

Molecular Properties

• Compound Name: 8-bromo-6-methyl-2-(1,1,2-trifluoroethyl)-2H-chromene-3-carboxylic acid
• PubChem CID: 142976588
• Molecular Formula: C₁₃H₁₀BrF₃O₃
• Molecular Weight: 351.12 g/mol
• Exact Mass: 349.98
• IUPAC Name: 8-bromo-6-methyl-2-(1,1,2-trifluoroethyl)-2H-chromene-3-carboxylic acid
• SMILES: Cc1cc(Br)c2c(c1)C=C(C(=O)O)C(C(F)(F)CF)O2
• InChI: InChI=1S/C13H10BrF3O3/c1-6-2-7-4-8(12(18)19)11(13(16,17)5-15)20-10(7)9(14)3-6/h2-4,11H,5H2,1H3,(H,18,19)
• InChIKey: KDWIHEWEPLWLHD-UHFFFAOYSA-N
• XLogP: 3.59
• 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	351.12
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of 8-bromo-6-methyl-2-(1,1,2-trifluoroethyl)-2H-chromene-3-carboxylic acid (CID 142976588) is 8-bromo-6-methyl-2-(1,1,2-trifluoroethyl)-2H-chromene-3-carboxylic acid.

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

The canonical SMILES for 8-bromo-6-methyl-2-(1,1,2-trifluoroethyl)-2H-chromene-3-carboxylic acid is Cc1cc(Br)c2c(c1)C=C(C(=O)O)C(C(F)(F)CF)O2.

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

The InChIKey is KDWIHEWEPLWLHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrF3O3/c1-6-2-7-4-8(12(18)19)11(13(16,17)5-15)20-10(7)9(14)3-6/h2-4,11H,5H2,1H3,(H,18,19).

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

8-bromo-6-methyl-2-(1,1,2-trifluoroethyl)-2H-chromene-3-carboxylic acid has a molecular weight of 351.12 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 8-bromo-6-methyl-2-(1,1,2-trifluoroethyl)-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 142976588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 142976588 — identifiers, structure, computed properties (public domain)

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