5-bromo-8-ethoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

C13H10BrF3O4 — CID 58934559

IUPAC5-bromo-8-ethoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESCCOc1ccc(Br)c2c1OC(C(F)(F)F)C(C(=O)O)=C2
InChIInChI=1S/C13H10BrF3O4/c1-2-20-9-4-3-8(14)6-5-7(12(18)19)11(13(15,16)17)21-10(6)9/h3-5,11H,2H2,1H3,(H,18,19)
InChIKeyAFHKLVKNFHDLQK-UHFFFAOYSA-N
MW367.12 g/mol
LogP3.64
Rot. Bonds3

About 5-bromo-8-ethoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

5-bromo-8-ethoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (PubChem CID 58934559) has the molecular formula C13H10BrF3O4 and a molecular weight of 367.12 g/mol. Its IUPAC name is 5-bromo-8-ethoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name5-bromo-8-ethoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
PubChem CID58934559
Molecular FormulaC13H10BrF3O4
Molecular Weight367.12 g/mol
Exact Mass365.97
IUPAC Name5-bromo-8-ethoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESCCOc1ccc(Br)c2c1OC(C(F)(F)F)C(C(=O)O)=C2
InChIInChI=1S/C13H10BrF3O4/c1-2-20-9-4-3-8(14)6-5-7(12(18)19)11(13(15,16)17)21-10(6)9/h3-5,11H,2H2,1H3,(H,18,19)
InChIKeyAFHKLVKNFHDLQK-UHFFFAOYSA-N
XLogP3.64
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.12
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-8-ethoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The IUPAC name of 5-bromo-8-ethoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (CID 58934559) is 5-bromo-8-ethoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.
What is the SMILES notation for 5-bromo-8-ethoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The canonical SMILES for 5-bromo-8-ethoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is CCOc1ccc(Br)c2c1OC(C(F)(F)F)C(C(=O)O)=C2.
What is the InChIKey of 5-bromo-8-ethoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The InChIKey is AFHKLVKNFHDLQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrF3O4/c1-2-20-9-4-3-8(14)6-5-7(12(18)19)11(13(15,16)17)21-10(6)9/h3-5,11H,2H2,1H3,(H,18,19).
What are the key properties of 5-bromo-8-ethoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
5-bromo-8-ethoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid has a molecular weight of 367.12 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-8-ethoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 58934559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).