tert-butyl 2,3-bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate

C23H13F26NO2 — CID 132527059

IUPACtert-butyl 2,3-bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate
SMILESCC(C)(C)OC(=O)N1C2C=CC1C(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)=C2C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C23H13F26NO2/c1-11(2,3)52-10(51)50-6-4-5-7(50)9(13(26,27)15(30,31)17(34,35)19(38,39)21(42,43)23(47,48)49)8(6)12(24,25)14(28,29)16(32,33)18(36,37)20(40,41)22(44,45)46/h4-7H,1-3H3
InChIKeyJCHQIVVKPKAWAC-UHFFFAOYSA-N
MW829.31 g/mol
LogP10.32
Rot. Bonds10

About tert-butyl 2,3-bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate

tert-butyl 2,3-bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate (PubChem CID 132527059) has the molecular formula C23H13F26NO2 and a molecular weight of 829.31 g/mol. Its IUPAC name is tert-butyl 2,3-bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 2,3-bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate
PubChem CID132527059
Molecular FormulaC23H13F26NO2
Molecular Weight829.31 g/mol
Exact Mass829.05
IUPAC Nametert-butyl 2,3-bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate
SMILESCC(C)(C)OC(=O)N1C2C=CC1C(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)=C2C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C23H13F26NO2/c1-11(2,3)52-10(51)50-6-4-5-7(50)9(13(26,27)15(30,31)17(34,35)19(38,39)21(42,43)23(47,48)49)8(6)12(24,25)14(28,29)16(32,33)18(36,37)20(40,41)22(44,45)46/h4-7H,1-3H3
InChIKeyJCHQIVVKPKAWAC-UHFFFAOYSA-N
XLogP10.32
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.31
LogP ≤ 510.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,3-bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate?
The IUPAC name of tert-butyl 2,3-bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate (CID 132527059) is tert-butyl 2,3-bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate.
What is the SMILES notation for tert-butyl 2,3-bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate?
The canonical SMILES for tert-butyl 2,3-bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate is CC(C)(C)OC(=O)N1C2C=CC1C(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)=C2C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of tert-butyl 2,3-bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate?
The InChIKey is JCHQIVVKPKAWAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13F26NO2/c1-11(2,3)52-10(51)50-6-4-5-7(50)9(13(26,27)15(30,31)17(34,35)19(38,39)21(42,43)23(47,48)49)8(6)12(24,25)14(28,29)16(32,33)18(36,37)20(40,41)22(44,45)46/h4-7H,1-3H3.
What are the key properties of tert-butyl 2,3-bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate?
tert-butyl 2,3-bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate has a molecular weight of 829.31 g/mol, XLogP of 10.32, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,3-bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate is sourced from PubChem (CID 132527059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).