1-azabicyclo[2.2.2]octane;tris(2,3,4,5,6-pentafluorophenyl)borane

C25H13BF15N — CID 87993239

IUPAC1-azabicyclo[2.2.2]octane;tris(2,3,4,5,6-pentafluorophenyl)borane
SMILESC1CN2CCC1CC2.Fc1c(F)c(F)c(B(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F
InChIInChI=1S/C18BF15.C7H13N/c20-4-1(5(21)11(27)16(32)10(4)26)19(2-6(22)12(28)17(33)13(29)7(2)23)3-8(24)14(30)18(34)15(31)9(3)25;1-4-8-5-2-7(1)3-6-8/h;7H,1-6H2
InChIKeyJVYWRIUGDSPGFU-UHFFFAOYSA-N
MW623.17 g/mol
LogP5.39
Rot. Bonds3

About 1-azabicyclo[2.2.2]octane;tris(2,3,4,5,6-pentafluorophenyl)borane

1-azabicyclo[2.2.2]octane;tris(2,3,4,5,6-pentafluorophenyl)borane (PubChem CID 87993239) has the molecular formula C25H13BF15N and a molecular weight of 623.17 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octane;tris(2,3,4,5,6-pentafluorophenyl)borane.

Molecular Properties

Compound Name1-azabicyclo[2.2.2]octane;tris(2,3,4,5,6-pentafluorophenyl)borane
PubChem CID87993239
Molecular FormulaC25H13BF15N
Molecular Weight623.17 g/mol
Exact Mass623.09
IUPAC Name1-azabicyclo[2.2.2]octane;tris(2,3,4,5,6-pentafluorophenyl)borane
SMILESC1CN2CCC1CC2.Fc1c(F)c(F)c(B(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F
InChIInChI=1S/C18BF15.C7H13N/c20-4-1(5(21)11(27)16(32)10(4)26)19(2-6(22)12(28)17(33)13(29)7(2)23)3-8(24)14(30)18(34)15(31)9(3)25;1-4-8-5-2-7(1)3-6-8/h;7H,1-6H2
InChIKeyJVYWRIUGDSPGFU-UHFFFAOYSA-N
XLogP5.39
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.17
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.2]octane;tris(2,3,4,5,6-pentafluorophenyl)borane?
The IUPAC name of 1-azabicyclo[2.2.2]octane;tris(2,3,4,5,6-pentafluorophenyl)borane (CID 87993239) is 1-azabicyclo[2.2.2]octane;tris(2,3,4,5,6-pentafluorophenyl)borane.
What is the SMILES notation for 1-azabicyclo[2.2.2]octane;tris(2,3,4,5,6-pentafluorophenyl)borane?
The canonical SMILES for 1-azabicyclo[2.2.2]octane;tris(2,3,4,5,6-pentafluorophenyl)borane is C1CN2CCC1CC2.Fc1c(F)c(F)c(B(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.
What is the InChIKey of 1-azabicyclo[2.2.2]octane;tris(2,3,4,5,6-pentafluorophenyl)borane?
The InChIKey is JVYWRIUGDSPGFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18BF15.C7H13N/c20-4-1(5(21)11(27)16(32)10(4)26)19(2-6(22)12(28)17(33)13(29)7(2)23)3-8(24)14(30)18(34)15(31)9(3)25;1-4-8-5-2-7(1)3-6-8/h;7H,1-6H2.
What are the key properties of 1-azabicyclo[2.2.2]octane;tris(2,3,4,5,6-pentafluorophenyl)borane?
1-azabicyclo[2.2.2]octane;tris(2,3,4,5,6-pentafluorophenyl)borane has a molecular weight of 623.17 g/mol, XLogP of 5.39, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[2.2.2]octane;tris(2,3,4,5,6-pentafluorophenyl)borane is sourced from PubChem (CID 87993239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).