3-methyl-8-(trifluoromethyl)-2,4-dihydrochromene-3-carboxylic acid

C12H11F3O3 — CID 115048578

IUPAC3-methyl-8-(trifluoromethyl)-2,4-dihydrochromene-3-carboxylic acid
SMILESCC1(C(=O)O)COc2c(cccc2C(F)(F)F)C1
InChIInChI=1S/C12H11F3O3/c1-11(10(16)17)5-7-3-2-4-8(12(13,14)15)9(7)18-6-11/h2-4H,5-6H2,1H3,(H,16,17)
InChIKeyLTBPSLQNFNJHNW-UHFFFAOYSA-N
MW260.21 g/mol
LogP2.73
Rot. Bonds1

About 3-methyl-8-(trifluoromethyl)-2,4-dihydrochromene-3-carboxylic acid

3-methyl-8-(trifluoromethyl)-2,4-dihydrochromene-3-carboxylic acid (PubChem CID 115048578) has the molecular formula C12H11F3O3 and a molecular weight of 260.21 g/mol. Its IUPAC name is 3-methyl-8-(trifluoromethyl)-2,4-dihydrochromene-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-8-(trifluoromethyl)-2,4-dihydrochromene-3-carboxylic acid
PubChem CID115048578
Molecular FormulaC12H11F3O3
Molecular Weight260.21 g/mol
Exact Mass260.07
IUPAC Name3-methyl-8-(trifluoromethyl)-2,4-dihydrochromene-3-carboxylic acid
SMILESCC1(C(=O)O)COc2c(cccc2C(F)(F)F)C1
InChIInChI=1S/C12H11F3O3/c1-11(10(16)17)5-7-3-2-4-8(12(13,14)15)9(7)18-6-11/h2-4H,5-6H2,1H3,(H,16,17)
InChIKeyLTBPSLQNFNJHNW-UHFFFAOYSA-N
XLogP2.73
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.21
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-8-(trifluoromethyl)-2,4-dihydrochromene-3-carboxylic acid?
The IUPAC name of 3-methyl-8-(trifluoromethyl)-2,4-dihydrochromene-3-carboxylic acid (CID 115048578) is 3-methyl-8-(trifluoromethyl)-2,4-dihydrochromene-3-carboxylic acid.
What is the SMILES notation for 3-methyl-8-(trifluoromethyl)-2,4-dihydrochromene-3-carboxylic acid?
The canonical SMILES for 3-methyl-8-(trifluoromethyl)-2,4-dihydrochromene-3-carboxylic acid is CC1(C(=O)O)COc2c(cccc2C(F)(F)F)C1.
What is the InChIKey of 3-methyl-8-(trifluoromethyl)-2,4-dihydrochromene-3-carboxylic acid?
The InChIKey is LTBPSLQNFNJHNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3O3/c1-11(10(16)17)5-7-3-2-4-8(12(13,14)15)9(7)18-6-11/h2-4H,5-6H2,1H3,(H,16,17).
What are the key properties of 3-methyl-8-(trifluoromethyl)-2,4-dihydrochromene-3-carboxylic acid?
3-methyl-8-(trifluoromethyl)-2,4-dihydrochromene-3-carboxylic acid has a molecular weight of 260.21 g/mol, XLogP of 2.73, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-8-(trifluoromethyl)-2,4-dihydrochromene-3-carboxylic acid is sourced from PubChem (CID 115048578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).