tert-butyl (2S)-6-bromo-3-oxo-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1H-indene-2-carboxylate

C40H28Br2F26O6 — CID 139124082

IUPACtert-butyl (2S)-6-bromo-3-oxo-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1H-indene-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@]1(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)Cc2cc(Br)ccc2C1=O.CC(C)(C)OC(=O)[C@]1(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)Cc2cc(Br)ccc2C1=O
InChIInChI=1S/2C20H14BrF13O3/c2*1-13(2,3)37-12(36)14(7-8-6-9(21)4-5-10(8)11(14)35)15(22,23)16(24,25)17(26,27)18(28,29)19(30,31)20(32,33)34/h2*4-6H,7H2,1-3H3/t2*14-/m00/s1
InChIKeyGIMMIKVGXFCZMD-DXZWIFNPSA-N
MW1258.41 g/mol
LogP14.51
Rot. Bonds12

About tert-butyl (2S)-6-bromo-3-oxo-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1H-indene-2-carboxylate

tert-butyl (2S)-6-bromo-3-oxo-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1H-indene-2-carboxylate (PubChem CID 139124082) has the molecular formula C40H28Br2F26O6 and a molecular weight of 1258.41 g/mol. Its IUPAC name is tert-butyl (2S)-6-bromo-3-oxo-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1H-indene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-6-bromo-3-oxo-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1H-indene-2-carboxylate
PubChem CID139124082
Molecular FormulaC40H28Br2F26O6
Molecular Weight1258.41 g/mol
Exact Mass1255.98
IUPAC Nametert-butyl (2S)-6-bromo-3-oxo-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1H-indene-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@]1(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)Cc2cc(Br)ccc2C1=O.CC(C)(C)OC(=O)[C@]1(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)Cc2cc(Br)ccc2C1=O
InChIInChI=1S/2C20H14BrF13O3/c2*1-13(2,3)37-12(36)14(7-8-6-9(21)4-5-10(8)11(14)35)15(22,23)16(24,25)17(26,27)18(28,29)19(30,31)20(32,33)34/h2*4-6H,7H2,1-3H3/t2*14-/m00/s1
InChIKeyGIMMIKVGXFCZMD-DXZWIFNPSA-N
XLogP14.51
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001258.41
LogP ≤ 514.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl (2S)-6-bromo-3-oxo-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1H-indene-2-carboxylate with MolForge

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Related Compounds

tert-butyl (2R)-7-bromo-1-oxo-2-(trifluoromethyl)-3,4-dihydronaphthalene-2-carboxylate
CID 102485620
methyl 6-bromo-2-fluoro-3-oxo-1H-indene-2-carboxylate
CID 132580932
tert-butyl (2S)-6-bromo-2-fluoro-3-oxo-1H-indene-2-carboxylate
CID 135027181
tert-butyl (2S)-7-bromo-2-fluoro-3-oxo-1H-indene-2-carboxylate
CID 135027711
tert-butyl (2R)-6-bromo-3-oxo-2-(trifluoromethyl)-1H-indene-2-carboxylate
CID 139121237
Tert-butyl 6-bromo-3-oxo-1,2-dihydroindene-2-carboxylate
CID 46184736
Tert-butyl 5-bromo-3-oxo-1,2-dihydroindene-2-carboxylate
CID 140245790
6-bromo-3-oxo-2-(trifluoromethyl)-1H-indene-2-carboxylic acid
CID 140172503
propyl 5-bromo-2-(difluoromethyl)-3-oxo-1H-indene-2-carboxylate
CID 140245722
propyl 6-bromo-2-(difluoromethyl)-3-oxo-1H-indene-2-carboxylate
CID 140245724
butyl 5-bromo-2-(difluoromethyl)-3-oxo-1H-indene-2-carboxylate
CID 140245735
prop-2-enyl 5-bromo-2-(difluoromethyl)-3-oxo-1H-indene-2-carboxylate
CID 140245748

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-6-bromo-3-oxo-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1H-indene-2-carboxylate?
The IUPAC name of tert-butyl (2S)-6-bromo-3-oxo-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1H-indene-2-carboxylate (CID 139124082) is tert-butyl (2S)-6-bromo-3-oxo-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1H-indene-2-carboxylate.
What is the SMILES notation for tert-butyl (2S)-6-bromo-3-oxo-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1H-indene-2-carboxylate?
The canonical SMILES for tert-butyl (2S)-6-bromo-3-oxo-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1H-indene-2-carboxylate is CC(C)(C)OC(=O)[C@]1(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)Cc2cc(Br)ccc2C1=O.CC(C)(C)OC(=O)[C@]1(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)Cc2cc(Br)ccc2C1=O.
What is the InChIKey of tert-butyl (2S)-6-bromo-3-oxo-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1H-indene-2-carboxylate?
The InChIKey is GIMMIKVGXFCZMD-DXZWIFNPSA-N. The full InChI is InChI=1S/2C20H14BrF13O3/c2*1-13(2,3)37-12(36)14(7-8-6-9(21)4-5-10(8)11(14)35)15(22,23)16(24,25)17(26,27)18(28,29)19(30,31)20(32,33)34/h2*4-6H,7H2,1-3H3/t2*14-/m00/s1.
What are the key properties of tert-butyl (2S)-6-bromo-3-oxo-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1H-indene-2-carboxylate?
tert-butyl (2S)-6-bromo-3-oxo-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1H-indene-2-carboxylate has a molecular weight of 1258.41 g/mol, XLogP of 14.51, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-6-bromo-3-oxo-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1H-indene-2-carboxylate is sourced from PubChem (CID 139124082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).