1-methyl-5-(trifluoromethyl)-2,3-dihydroindene-1-carboxylic acid

C12H11F3O2 — CID 115045193

IUPAC1-methyl-5-(trifluoromethyl)-2,3-dihydroindene-1-carboxylic acid
SMILESCC1(C(=O)O)CCc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C12H11F3O2/c1-11(10(16)17)5-4-7-6-8(12(13,14)15)2-3-9(7)11/h2-3,6H,4-5H2,1H3,(H,16,17)
InChIKeyCLCLCDRHJBLPIR-UHFFFAOYSA-N
MW244.21 g/mol
LogP2.99
Rot. Bonds1

About 1-methyl-5-(trifluoromethyl)-2,3-dihydroindene-1-carboxylic acid

1-methyl-5-(trifluoromethyl)-2,3-dihydroindene-1-carboxylic acid (PubChem CID 115045193) has the molecular formula C12H11F3O2 and a molecular weight of 244.21 g/mol. Its IUPAC name is 1-methyl-5-(trifluoromethyl)-2,3-dihydroindene-1-carboxylic acid.

Molecular Properties

Compound Name1-methyl-5-(trifluoromethyl)-2,3-dihydroindene-1-carboxylic acid
PubChem CID115045193
Molecular FormulaC12H11F3O2
Molecular Weight244.21 g/mol
Exact Mass244.07
IUPAC Name1-methyl-5-(trifluoromethyl)-2,3-dihydroindene-1-carboxylic acid
SMILESCC1(C(=O)O)CCc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C12H11F3O2/c1-11(10(16)17)5-4-7-6-8(12(13,14)15)2-3-9(7)11/h2-3,6H,4-5H2,1H3,(H,16,17)
InChIKeyCLCLCDRHJBLPIR-UHFFFAOYSA-N
XLogP2.99
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.21
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 78123
9-Carboxyfluorene
CID 74809
(+-)-Cicloprofen
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1H-Indene-1-carboxylic acid, 2,3-dihydro-
CID 85728
2-Indancarboxylic Acid
CID 575777
2-(3,4-Dimethylphenyl)acetic acid
CID 296013
2,3-Dihydro-1,1-dimethyl-6-tert-butyl-1H-indene-4-acetic acid
CID 618585
1-Indanacetic acid
CID 96501
2-(2-Isopropyl-5-indanyl)propionic acid
CID 68769
2-(2,3-dihydro-1H-inden-5-yl)acetic acid
CID 227361
(1R)-2,3-Dihydro-1H-indene-1-carboxylic acid
CID 12332876
Pterosin E
CID 5320784

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-(trifluoromethyl)-2,3-dihydroindene-1-carboxylic acid?
The IUPAC name of 1-methyl-5-(trifluoromethyl)-2,3-dihydroindene-1-carboxylic acid (CID 115045193) is 1-methyl-5-(trifluoromethyl)-2,3-dihydroindene-1-carboxylic acid.
What is the SMILES notation for 1-methyl-5-(trifluoromethyl)-2,3-dihydroindene-1-carboxylic acid?
The canonical SMILES for 1-methyl-5-(trifluoromethyl)-2,3-dihydroindene-1-carboxylic acid is CC1(C(=O)O)CCc2cc(C(F)(F)F)ccc21.
What is the InChIKey of 1-methyl-5-(trifluoromethyl)-2,3-dihydroindene-1-carboxylic acid?
The InChIKey is CLCLCDRHJBLPIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3O2/c1-11(10(16)17)5-4-7-6-8(12(13,14)15)2-3-9(7)11/h2-3,6H,4-5H2,1H3,(H,16,17).
What are the key properties of 1-methyl-5-(trifluoromethyl)-2,3-dihydroindene-1-carboxylic acid?
1-methyl-5-(trifluoromethyl)-2,3-dihydroindene-1-carboxylic acid has a molecular weight of 244.21 g/mol, XLogP of 2.99, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-(trifluoromethyl)-2,3-dihydroindene-1-carboxylic acid is sourced from PubChem (CID 115045193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).