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

C12H8BrF3O3 — CID 58934890

IUPAC6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESCc1cc(Br)cc2c1OC(C(F)(F)F)C(C(=O)O)=C2
InChIInChI=1S/C12H8BrF3O3/c1-5-2-7(13)3-6-4-8(11(17)18)10(12(14,15)16)19-9(5)6/h2-4,10H,1H3,(H,17,18)
InChIKeyILHUJLLYTPMLPK-UHFFFAOYSA-N
MW337.09 g/mol
LogP3.55
Rot. Bonds1

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

6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (PubChem CID 58934890) has the molecular formula C12H8BrF3O3 and a molecular weight of 337.09 g/mol. Its IUPAC name is 6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
PubChem CID58934890
Molecular FormulaC12H8BrF3O3
Molecular Weight337.09 g/mol
Exact Mass335.96
IUPAC Name6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESCc1cc(Br)cc2c1OC(C(F)(F)F)C(C(=O)O)=C2
InChIInChI=1S/C12H8BrF3O3/c1-5-2-7(13)3-6-4-8(11(17)18)10(12(14,15)16)19-9(5)6/h2-4,10H,1H3,(H,17,18)
InChIKeyILHUJLLYTPMLPK-UHFFFAOYSA-N
XLogP3.55
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.09
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The IUPAC name of 6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (CID 58934890) is 6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.
What is the SMILES notation for 6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The canonical SMILES for 6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is Cc1cc(Br)cc2c1OC(C(F)(F)F)C(C(=O)O)=C2.
What is the InChIKey of 6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The InChIKey is ILHUJLLYTPMLPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrF3O3/c1-5-2-7(13)3-6-4-8(11(17)18)10(12(14,15)16)19-9(5)6/h2-4,10H,1H3,(H,17,18).
What are the key properties of 6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid has a molecular weight of 337.09 g/mol, XLogP of 3.55, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 58934890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).