methyl 3-oxo-2-(trifluoromethyl)-1H-indene-2-carboxylate

C12H9F3O3 — CID 10868955

IUPACmethyl 3-oxo-2-(trifluoromethyl)-1H-indene-2-carboxylate
SMILESCOC(=O)C1(C(F)(F)F)Cc2ccccc2C1=O
InChIInChI=1S/C12H9F3O3/c1-18-10(17)11(12(13,14)15)6-7-4-2-3-5-8(7)9(11)16/h2-5H,6H2,1H3
InChIKeyPIPFYXGPIBROMU-UHFFFAOYSA-N
MW258.19 g/mol
LogP2.15
Rot. Bonds1

About methyl 3-oxo-2-(trifluoromethyl)-1H-indene-2-carboxylate

methyl 3-oxo-2-(trifluoromethyl)-1H-indene-2-carboxylate (PubChem CID 10868955) has the molecular formula C12H9F3O3 and a molecular weight of 258.19 g/mol. Its IUPAC name is methyl 3-oxo-2-(trifluoromethyl)-1H-indene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-oxo-2-(trifluoromethyl)-1H-indene-2-carboxylate
PubChem CID10868955
Molecular FormulaC12H9F3O3
Molecular Weight258.19 g/mol
Exact Mass258.05
IUPAC Namemethyl 3-oxo-2-(trifluoromethyl)-1H-indene-2-carboxylate
SMILESCOC(=O)C1(C(F)(F)F)Cc2ccccc2C1=O
InChIInChI=1S/C12H9F3O3/c1-18-10(17)11(12(13,14)15)6-7-4-2-3-5-8(7)9(11)16/h2-5H,6H2,1H3
InChIKeyPIPFYXGPIBROMU-UHFFFAOYSA-N
XLogP2.15
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.19
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-oxo-2-(trifluoromethyl)-1H-indene-2-carboxylate?
The IUPAC name of methyl 3-oxo-2-(trifluoromethyl)-1H-indene-2-carboxylate (CID 10868955) is methyl 3-oxo-2-(trifluoromethyl)-1H-indene-2-carboxylate.
What is the SMILES notation for methyl 3-oxo-2-(trifluoromethyl)-1H-indene-2-carboxylate?
The canonical SMILES for methyl 3-oxo-2-(trifluoromethyl)-1H-indene-2-carboxylate is COC(=O)C1(C(F)(F)F)Cc2ccccc2C1=O.
What is the InChIKey of methyl 3-oxo-2-(trifluoromethyl)-1H-indene-2-carboxylate?
The InChIKey is PIPFYXGPIBROMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3O3/c1-18-10(17)11(12(13,14)15)6-7-4-2-3-5-8(7)9(11)16/h2-5H,6H2,1H3.
What are the key properties of methyl 3-oxo-2-(trifluoromethyl)-1H-indene-2-carboxylate?
methyl 3-oxo-2-(trifluoromethyl)-1H-indene-2-carboxylate has a molecular weight of 258.19 g/mol, XLogP of 2.15, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-oxo-2-(trifluoromethyl)-1H-indene-2-carboxylate is sourced from PubChem (CID 10868955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).