tert-butyl (2R)-3-oxo-2-(trifluoromethyl)-1H-indene-2-carboxylate

C15H15F3O3 — CID 102485615

IUPACtert-butyl (2R)-3-oxo-2-(trifluoromethyl)-1H-indene-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@]1(C(F)(F)F)Cc2ccccc2C1=O
InChIInChI=1S/C15H15F3O3/c1-13(2,3)21-12(20)14(15(16,17)18)8-9-6-4-5-7-10(9)11(14)19/h4-7H,8H2,1-3H3/t14-/m1/s1
InChIKeyHOFPOJYNUWWNQO-CQSZACIVSA-N
MW300.28 g/mol
LogP3.32
Rot. Bonds1

About tert-butyl (2R)-3-oxo-2-(trifluoromethyl)-1H-indene-2-carboxylate

tert-butyl (2R)-3-oxo-2-(trifluoromethyl)-1H-indene-2-carboxylate (PubChem CID 102485615) has the molecular formula C15H15F3O3 and a molecular weight of 300.28 g/mol. Its IUPAC name is tert-butyl (2R)-3-oxo-2-(trifluoromethyl)-1H-indene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-3-oxo-2-(trifluoromethyl)-1H-indene-2-carboxylate
PubChem CID102485615
Molecular FormulaC15H15F3O3
Molecular Weight300.28 g/mol
Exact Mass300.10
IUPAC Nametert-butyl (2R)-3-oxo-2-(trifluoromethyl)-1H-indene-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@]1(C(F)(F)F)Cc2ccccc2C1=O
InChIInChI=1S/C15H15F3O3/c1-13(2,3)21-12(20)14(15(16,17)18)8-9-6-4-5-7-10(9)11(14)19/h4-7H,8H2,1-3H3/t14-/m1/s1
InChIKeyHOFPOJYNUWWNQO-CQSZACIVSA-N
XLogP3.32
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.28
LogP ≤ 53.32
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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Related Compounds

2H-Indene-2,2-dicarboxylic acid, 5-acetyl-1,3-dihydro-, diethyl ester
CID 10494715
ethyl 1-oxo-2,3-dihydro-1H-indene-2-carboxylate
CID 10910629
methyl (1,3-dioxo-2-phenyl-2,3-dihydro-1H-inden-2-yl)acetate
CID 754873
Ethyl 2,3-dihydro-1-oxo-1H-indene-4-propanoate
CID 3241710
Methyl 6-methyl-1-oxo-2,3-dihydro-1H-indene-2-carboxylate
CID 382672
Ethyl 1,3-dioxo-2,3-dihydro-1H-indene-2-carboxylate
CID 589648
Dimethyl 5,8-dioxo-1,3-dihydrocyclopenta[b]naphthalene-2,2-dicarboxylate
CID 162669235
Ethyl 6-methyl-1-oxo-2-indanecarboxylate
CID 382676
1-Oxo-2-(trifluoromethyl)indan-2-carboxylic acid methyl ester
CID 10868955
methyl 2-fluoro-3-oxo-1H-indene-2-carboxylate
CID 11206559
tert-butyl (2R)-2-fluoro-3-oxo-1H-indene-2-carboxylate
CID 11265183
ethyl 2-fluoro-3-oxo-1H-indene-2-carboxylate
CID 15210518

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-3-oxo-2-(trifluoromethyl)-1H-indene-2-carboxylate?
The IUPAC name of tert-butyl (2R)-3-oxo-2-(trifluoromethyl)-1H-indene-2-carboxylate (CID 102485615) is tert-butyl (2R)-3-oxo-2-(trifluoromethyl)-1H-indene-2-carboxylate.
What is the SMILES notation for tert-butyl (2R)-3-oxo-2-(trifluoromethyl)-1H-indene-2-carboxylate?
The canonical SMILES for tert-butyl (2R)-3-oxo-2-(trifluoromethyl)-1H-indene-2-carboxylate is CC(C)(C)OC(=O)[C@@]1(C(F)(F)F)Cc2ccccc2C1=O.
What is the InChIKey of tert-butyl (2R)-3-oxo-2-(trifluoromethyl)-1H-indene-2-carboxylate?
The InChIKey is HOFPOJYNUWWNQO-CQSZACIVSA-N. The full InChI is InChI=1S/C15H15F3O3/c1-13(2,3)21-12(20)14(15(16,17)18)8-9-6-4-5-7-10(9)11(14)19/h4-7H,8H2,1-3H3/t14-/m1/s1.
What are the key properties of tert-butyl (2R)-3-oxo-2-(trifluoromethyl)-1H-indene-2-carboxylate?
tert-butyl (2R)-3-oxo-2-(trifluoromethyl)-1H-indene-2-carboxylate has a molecular weight of 300.28 g/mol, XLogP of 3.32, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-3-oxo-2-(trifluoromethyl)-1H-indene-2-carboxylate is sourced from PubChem (CID 102485615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).