2-[2-(trifluoromethoxy)ethyl]-1,3-dihydroindene-2-carboxylic acid

C13H13F3O3 — CID 79428684

IUPAC2-[2-(trifluoromethoxy)ethyl]-1,3-dihydroindene-2-carboxylic acid
SMILESO=C(O)C1(CCOC(F)(F)F)Cc2ccccc2C1
InChIInChI=1S/C13H13F3O3/c14-13(15,16)19-6-5-12(11(17)18)7-9-3-1-2-4-10(9)8-12/h1-4H,5-8H2,(H,17,18)
InChIKeyBOCFESBUDQSHTM-UHFFFAOYSA-N
MW274.24 g/mol
LogP2.78
Rot. Bonds4

About 2-[2-(trifluoromethoxy)ethyl]-1,3-dihydroindene-2-carboxylic acid

2-[2-(trifluoromethoxy)ethyl]-1,3-dihydroindene-2-carboxylic acid (PubChem CID 79428684) has the molecular formula C13H13F3O3 and a molecular weight of 274.24 g/mol. Its IUPAC name is 2-[2-(trifluoromethoxy)ethyl]-1,3-dihydroindene-2-carboxylic acid.

Molecular Properties

Compound Name2-[2-(trifluoromethoxy)ethyl]-1,3-dihydroindene-2-carboxylic acid
PubChem CID79428684
Molecular FormulaC13H13F3O3
Molecular Weight274.24 g/mol
Exact Mass274.08
IUPAC Name2-[2-(trifluoromethoxy)ethyl]-1,3-dihydroindene-2-carboxylic acid
SMILESO=C(O)C1(CCOC(F)(F)F)Cc2ccccc2C1
InChIInChI=1S/C13H13F3O3/c14-13(15,16)19-6-5-12(11(17)18)7-9-3-1-2-4-10(9)8-12/h1-4H,5-8H2,(H,17,18)
InChIKeyBOCFESBUDQSHTM-UHFFFAOYSA-N
XLogP2.78
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.24
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(trifluoromethoxy)ethyl]-1,3-dihydroindene-2-carboxylic acid?
The IUPAC name of 2-[2-(trifluoromethoxy)ethyl]-1,3-dihydroindene-2-carboxylic acid (CID 79428684) is 2-[2-(trifluoromethoxy)ethyl]-1,3-dihydroindene-2-carboxylic acid.
What is the SMILES notation for 2-[2-(trifluoromethoxy)ethyl]-1,3-dihydroindene-2-carboxylic acid?
The canonical SMILES for 2-[2-(trifluoromethoxy)ethyl]-1,3-dihydroindene-2-carboxylic acid is O=C(O)C1(CCOC(F)(F)F)Cc2ccccc2C1.
What is the InChIKey of 2-[2-(trifluoromethoxy)ethyl]-1,3-dihydroindene-2-carboxylic acid?
The InChIKey is BOCFESBUDQSHTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3O3/c14-13(15,16)19-6-5-12(11(17)18)7-9-3-1-2-4-10(9)8-12/h1-4H,5-8H2,(H,17,18).
What are the key properties of 2-[2-(trifluoromethoxy)ethyl]-1,3-dihydroindene-2-carboxylic acid?
2-[2-(trifluoromethoxy)ethyl]-1,3-dihydroindene-2-carboxylic acid has a molecular weight of 274.24 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(trifluoromethoxy)ethyl]-1,3-dihydroindene-2-carboxylic acid is sourced from PubChem (CID 79428684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).