tert-butyl (2R)-6-bromo-3-oxo-2-(trifluoromethyl)-1H-indene-2-carboxylate

C15H14BrF3O3 — CID 139121237

IUPACtert-butyl (2R)-6-bromo-3-oxo-2-(trifluoromethyl)-1H-indene-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@]1(C(F)(F)F)Cc2cc(Br)ccc2C1=O
InChIInChI=1S/C15H14BrF3O3/c1-13(2,3)22-12(21)14(15(17,18)19)7-8-6-9(16)4-5-10(8)11(14)20/h4-6H,7H2,1-3H3/t14-/m1/s1
InChIKeyCESFFCMNKWIWNQ-CQSZACIVSA-N
MW379.17 g/mol
LogP4.08
Rot. Bonds1

About tert-butyl (2R)-6-bromo-3-oxo-2-(trifluoromethyl)-1H-indene-2-carboxylate

tert-butyl (2R)-6-bromo-3-oxo-2-(trifluoromethyl)-1H-indene-2-carboxylate (PubChem CID 139121237) has the molecular formula C15H14BrF3O3 and a molecular weight of 379.17 g/mol. Its IUPAC name is tert-butyl (2R)-6-bromo-3-oxo-2-(trifluoromethyl)-1H-indene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-6-bromo-3-oxo-2-(trifluoromethyl)-1H-indene-2-carboxylate
PubChem CID139121237
Molecular FormulaC15H14BrF3O3
Molecular Weight379.17 g/mol
Exact Mass378.01
IUPAC Nametert-butyl (2R)-6-bromo-3-oxo-2-(trifluoromethyl)-1H-indene-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@]1(C(F)(F)F)Cc2cc(Br)ccc2C1=O
InChIInChI=1S/C15H14BrF3O3/c1-13(2,3)22-12(21)14(15(17,18)19)7-8-6-9(16)4-5-10(8)11(14)20/h4-6H,7H2,1-3H3/t14-/m1/s1
InChIKeyCESFFCMNKWIWNQ-CQSZACIVSA-N
XLogP4.08
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.17
LogP ≤ 54.08
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

1-Oxo-2-(trifluoromethyl)indan-2-carboxylic acid methyl ester
CID 10868955
tert-butyl (2R)-2-fluoro-3-oxo-1H-indene-2-carboxylate
CID 11265183
ethyl 3-oxo-2-(trifluoromethyl)-1H-indene-2-carboxylate
CID 69670740
tert-butyl (2S)-2-fluoro-3-oxo-1H-indene-2-carboxylate
CID 12165752
tert-butyl (2S)-2,5-difluoro-3-oxo-1H-indene-2-carboxylate
CID 135027380
2-(Difluoromethyl)-1-oxoindan-2-carboxylic acid methyl ester
CID 132933486
ethyl 2-(difluoromethyl)-3-oxo-1H-indene-2-carboxylate
CID 135081117
tert-butyl 2-fluoro-3-oxo-1H-indene-2-carboxylate
CID 72775671
tert-butyl (2R)-3-oxo-2-(trifluoromethyl)-1H-indene-2-carboxylate
CID 102485615
tert-butyl (2R)-7-bromo-1-oxo-2-(trifluoromethyl)-3,4-dihydronaphthalene-2-carboxylate
CID 102485620
tert-butyl (2S)-2,6-difluoro-3-oxo-1H-indene-2-carboxylate
CID 102526094
tert-butyl (2S)-3-oxo-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1H-indene-2-carboxylate
CID 122378331

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-6-bromo-3-oxo-2-(trifluoromethyl)-1H-indene-2-carboxylate?
The IUPAC name of tert-butyl (2R)-6-bromo-3-oxo-2-(trifluoromethyl)-1H-indene-2-carboxylate (CID 139121237) is tert-butyl (2R)-6-bromo-3-oxo-2-(trifluoromethyl)-1H-indene-2-carboxylate.
What is the SMILES notation for tert-butyl (2R)-6-bromo-3-oxo-2-(trifluoromethyl)-1H-indene-2-carboxylate?
The canonical SMILES for tert-butyl (2R)-6-bromo-3-oxo-2-(trifluoromethyl)-1H-indene-2-carboxylate is CC(C)(C)OC(=O)[C@@]1(C(F)(F)F)Cc2cc(Br)ccc2C1=O.
What is the InChIKey of tert-butyl (2R)-6-bromo-3-oxo-2-(trifluoromethyl)-1H-indene-2-carboxylate?
The InChIKey is CESFFCMNKWIWNQ-CQSZACIVSA-N. The full InChI is InChI=1S/C15H14BrF3O3/c1-13(2,3)22-12(21)14(15(17,18)19)7-8-6-9(16)4-5-10(8)11(14)20/h4-6H,7H2,1-3H3/t14-/m1/s1.
What are the key properties of tert-butyl (2R)-6-bromo-3-oxo-2-(trifluoromethyl)-1H-indene-2-carboxylate?
tert-butyl (2R)-6-bromo-3-oxo-2-(trifluoromethyl)-1H-indene-2-carboxylate has a molecular weight of 379.17 g/mol, XLogP of 4.08, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-6-bromo-3-oxo-2-(trifluoromethyl)-1H-indene-2-carboxylate is sourced from PubChem (CID 139121237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).