8-bromo-6-fluoro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

C11H5BrF4O3 — CID 10154363

IUPAC8-bromo-6-fluoro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESO=C(O)C1=Cc2cc(F)cc(Br)c2OC1C(F)(F)F
InChIInChI=1S/C11H5BrF4O3/c12-7-3-5(13)1-4-2-6(10(17)18)9(11(14,15)16)19-8(4)7/h1-3,9H,(H,17,18)
InChIKeyRJXCLTHZNZATCO-UHFFFAOYSA-N
MW341.05 g/mol
LogP3.38
Rot. Bonds1

About 8-bromo-6-fluoro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

8-bromo-6-fluoro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (PubChem CID 10154363) has the molecular formula C11H5BrF4O3 and a molecular weight of 341.05 g/mol. Its IUPAC name is 8-bromo-6-fluoro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name8-bromo-6-fluoro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
PubChem CID10154363
Molecular FormulaC11H5BrF4O3
Molecular Weight341.05 g/mol
Exact Mass339.94
IUPAC Name8-bromo-6-fluoro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESO=C(O)C1=Cc2cc(F)cc(Br)c2OC1C(F)(F)F
InChIInChI=1S/C11H5BrF4O3/c12-7-3-5(13)1-4-2-6(10(17)18)9(11(14,15)16)19-8(4)7/h1-3,9H,(H,17,18)
InChIKeyRJXCLTHZNZATCO-UHFFFAOYSA-N
XLogP3.38
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.05
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-6-fluoro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The IUPAC name of 8-bromo-6-fluoro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (CID 10154363) is 8-bromo-6-fluoro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.
What is the SMILES notation for 8-bromo-6-fluoro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The canonical SMILES for 8-bromo-6-fluoro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is O=C(O)C1=Cc2cc(F)cc(Br)c2OC1C(F)(F)F.
What is the InChIKey of 8-bromo-6-fluoro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The InChIKey is RJXCLTHZNZATCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5BrF4O3/c12-7-3-5(13)1-4-2-6(10(17)18)9(11(14,15)16)19-8(4)7/h1-3,9H,(H,17,18).
What are the key properties of 8-bromo-6-fluoro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
8-bromo-6-fluoro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid has a molecular weight of 341.05 g/mol, XLogP of 3.38, 1 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-(trifluoromethyl)-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 10154363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).