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

C17H19F3O4 — CID 22639036

IUPAC6-(3,3-dimethylbutanoyl)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
SMILESCC(C)(C)CC(=O)c1ccc2c(c1)CC(C(=O)O)C(C(F)(F)F)O2
InChIInChI=1S/C17H19F3O4/c1-16(2,3)8-12(21)9-4-5-13-10(6-9)7-11(15(22)23)14(24-13)17(18,19)20/h4-6,11,14H,7-8H2,1-3H3,(H,22,23)
InChIKeyDFKLAWYPGPRAHH-UHFFFAOYSA-N
MW344.33 g/mol
LogP3.87
Rot. Bonds3

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

6-(3,3-dimethylbutanoyl)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid (PubChem CID 22639036) has the molecular formula C17H19F3O4 and a molecular weight of 344.33 g/mol. Its IUPAC name is 6-(3,3-dimethylbutanoyl)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name6-(3,3-dimethylbutanoyl)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
PubChem CID22639036
Molecular FormulaC17H19F3O4
Molecular Weight344.33 g/mol
Exact Mass344.12
IUPAC Name6-(3,3-dimethylbutanoyl)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
SMILESCC(C)(C)CC(=O)c1ccc2c(c1)CC(C(=O)O)C(C(F)(F)F)O2
InChIInChI=1S/C17H19F3O4/c1-16(2,3)8-12(21)9-4-5-13-10(6-9)7-11(15(22)23)14(24-13)17(18,19)20/h4-6,11,14H,7-8H2,1-3H3,(H,22,23)
InChIKeyDFKLAWYPGPRAHH-UHFFFAOYSA-N
XLogP3.87
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.33
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(3,3-dimethylbutanoyl)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid?
The IUPAC name of 6-(3,3-dimethylbutanoyl)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid (CID 22639036) is 6-(3,3-dimethylbutanoyl)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid.
What is the SMILES notation for 6-(3,3-dimethylbutanoyl)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid?
The canonical SMILES for 6-(3,3-dimethylbutanoyl)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid is CC(C)(C)CC(=O)c1ccc2c(c1)CC(C(=O)O)C(C(F)(F)F)O2.
What is the InChIKey of 6-(3,3-dimethylbutanoyl)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid?
The InChIKey is DFKLAWYPGPRAHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3O4/c1-16(2,3)8-12(21)9-4-5-13-10(6-9)7-11(15(22)23)14(24-13)17(18,19)20/h4-6,11,14H,7-8H2,1-3H3,(H,22,23).
What are the key properties of 6-(3,3-dimethylbutanoyl)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid?
6-(3,3-dimethylbutanoyl)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid has a molecular weight of 344.33 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,3-dimethylbutanoyl)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 22639036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).