3-[2-(2,3-dihydro-1H-inden-1-yl)propan-2-yloxy]-4-(trifluoromethyl)benzoic acid

C20H19F3O3 — CID 170686261

IUPAC3-[2-(2,3-dihydro-1H-inden-1-yl)propan-2-yloxy]-4-(trifluoromethyl)benzoic acid
SMILESCC(C)(Oc1cc(C(=O)O)ccc1C(F)(F)F)C1CCc2ccccc21
InChIInChI=1S/C20H19F3O3/c1-19(2,15-9-7-12-5-3-4-6-14(12)15)26-17-11-13(18(24)25)8-10-16(17)20(21,22)23/h3-6,8,10-11,15H,7,9H2,1-2H3,(H,24,25)
InChIKeyRBJFCLQMTLXIFJ-UHFFFAOYSA-N
MW364.36 g/mol
LogP5.29
Rot. Bonds4

About 3-[2-(2,3-dihydro-1H-inden-1-yl)propan-2-yloxy]-4-(trifluoromethyl)benzoic acid

3-[2-(2,3-dihydro-1H-inden-1-yl)propan-2-yloxy]-4-(trifluoromethyl)benzoic acid (PubChem CID 170686261) has the molecular formula C20H19F3O3 and a molecular weight of 364.36 g/mol. Its IUPAC name is 3-[2-(2,3-dihydro-1H-inden-1-yl)propan-2-yloxy]-4-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name3-[2-(2,3-dihydro-1H-inden-1-yl)propan-2-yloxy]-4-(trifluoromethyl)benzoic acid
PubChem CID170686261
Molecular FormulaC20H19F3O3
Molecular Weight364.36 g/mol
Exact Mass364.13
IUPAC Name3-[2-(2,3-dihydro-1H-inden-1-yl)propan-2-yloxy]-4-(trifluoromethyl)benzoic acid
SMILESCC(C)(Oc1cc(C(=O)O)ccc1C(F)(F)F)C1CCc2ccccc21
InChIInChI=1S/C20H19F3O3/c1-19(2,15-9-7-12-5-3-4-6-14(12)15)26-17-11-13(18(24)25)8-10-16(17)20(21,22)23/h3-6,8,10-11,15H,7,9H2,1-2H3,(H,24,25)
InChIKeyRBJFCLQMTLXIFJ-UHFFFAOYSA-N
XLogP5.29
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.36
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,3-dihydro-1H-inden-1-yl)propan-2-yloxy]-4-(trifluoromethyl)benzoic acid?
The IUPAC name of 3-[2-(2,3-dihydro-1H-inden-1-yl)propan-2-yloxy]-4-(trifluoromethyl)benzoic acid (CID 170686261) is 3-[2-(2,3-dihydro-1H-inden-1-yl)propan-2-yloxy]-4-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 3-[2-(2,3-dihydro-1H-inden-1-yl)propan-2-yloxy]-4-(trifluoromethyl)benzoic acid?
The canonical SMILES for 3-[2-(2,3-dihydro-1H-inden-1-yl)propan-2-yloxy]-4-(trifluoromethyl)benzoic acid is CC(C)(Oc1cc(C(=O)O)ccc1C(F)(F)F)C1CCc2ccccc21.
What is the InChIKey of 3-[2-(2,3-dihydro-1H-inden-1-yl)propan-2-yloxy]-4-(trifluoromethyl)benzoic acid?
The InChIKey is RBJFCLQMTLXIFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3O3/c1-19(2,15-9-7-12-5-3-4-6-14(12)15)26-17-11-13(18(24)25)8-10-16(17)20(21,22)23/h3-6,8,10-11,15H,7,9H2,1-2H3,(H,24,25).
What are the key properties of 3-[2-(2,3-dihydro-1H-inden-1-yl)propan-2-yloxy]-4-(trifluoromethyl)benzoic acid?
3-[2-(2,3-dihydro-1H-inden-1-yl)propan-2-yloxy]-4-(trifluoromethyl)benzoic acid has a molecular weight of 364.36 g/mol, XLogP of 5.29, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,3-dihydro-1H-inden-1-yl)propan-2-yloxy]-4-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 170686261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).