6,8-dimethoxy-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid

C13H13F3O5 — CID 22639006

IUPAC6,8-dimethoxy-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
SMILESCOc1cc2c(c(OC)c1)OC(C(F)(F)F)C(C(=O)O)C2
InChIInChI=1S/C13H13F3O5/c1-19-7-3-6-4-8(12(17)18)11(13(14,15)16)21-10(6)9(5-7)20-2/h3,5,8,11H,4H2,1-2H3,(H,17,18)
InChIKeyRQFXOKFHPZJGGM-UHFFFAOYSA-N
MW306.24 g/mol
LogP2.27
Rot. Bonds3

About 6,8-dimethoxy-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid

6,8-dimethoxy-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid (PubChem CID 22639006) has the molecular formula C13H13F3O5 and a molecular weight of 306.24 g/mol. Its IUPAC name is 6,8-dimethoxy-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name6,8-dimethoxy-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
PubChem CID22639006
Molecular FormulaC13H13F3O5
Molecular Weight306.24 g/mol
Exact Mass306.07
IUPAC Name6,8-dimethoxy-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
SMILESCOc1cc2c(c(OC)c1)OC(C(F)(F)F)C(C(=O)O)C2
InChIInChI=1S/C13H13F3O5/c1-19-7-3-6-4-8(12(17)18)11(13(14,15)16)21-10(6)9(5-7)20-2/h3,5,8,11H,4H2,1-2H3,(H,17,18)
InChIKeyRQFXOKFHPZJGGM-UHFFFAOYSA-N
XLogP2.27
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.24
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6,8-dimethoxy-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid?
The IUPAC name of 6,8-dimethoxy-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid (CID 22639006) is 6,8-dimethoxy-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid.
What is the SMILES notation for 6,8-dimethoxy-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid?
The canonical SMILES for 6,8-dimethoxy-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid is COc1cc2c(c(OC)c1)OC(C(F)(F)F)C(C(=O)O)C2.
What is the InChIKey of 6,8-dimethoxy-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid?
The InChIKey is RQFXOKFHPZJGGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3O5/c1-19-7-3-6-4-8(12(17)18)11(13(14,15)16)21-10(6)9(5-7)20-2/h3,5,8,11H,4H2,1-2H3,(H,17,18).
What are the key properties of 6,8-dimethoxy-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid?
6,8-dimethoxy-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid has a molecular weight of 306.24 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dimethoxy-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 22639006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).