1-azabicyclo[2.2.2]octane;fluoroboronic acid

C7H21B4F4NO8 — CID 68772236

IUPAC1-azabicyclo[2.2.2]octane;fluoroboronic acid
SMILESC1CN2CCC1CC2.OB(O)F.OB(O)F.OB(O)F.OB(O)F
InChIInChI=1S/C7H13N.4BFH2O2/c1-4-8-5-2-7(1)3-6-8;4*2-1(3)4/h7H,1-6H2;4*3-4H
InChIKeyOYCDHOHHDGVJFI-UHFFFAOYSA-N
MW366.48 g/mol
LogP-3.20
Rot. Bonds

About 1-azabicyclo[2.2.2]octane;fluoroboronic acid

1-azabicyclo[2.2.2]octane;fluoroboronic acid (PubChem CID 68772236) has the molecular formula C7H21B4F4NO8 and a molecular weight of 366.48 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octane;fluoroboronic acid.

Molecular Properties

Compound Name1-azabicyclo[2.2.2]octane;fluoroboronic acid
PubChem CID68772236
Molecular FormulaC7H21B4F4NO8
Molecular Weight366.48 g/mol
Exact Mass367.16
IUPAC Name1-azabicyclo[2.2.2]octane;fluoroboronic acid
SMILESC1CN2CCC1CC2.OB(O)F.OB(O)F.OB(O)F.OB(O)F
InChIInChI=1S/C7H13N.4BFH2O2/c1-4-8-5-2-7(1)3-6-8;4*2-1(3)4/h7H,1-6H2;4*3-4H
InChIKeyOYCDHOHHDGVJFI-UHFFFAOYSA-N
XLogP-3.20
TPSA165.08 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.48
LogP ≤ 5-3.20
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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;fluoroboronic acid?
The IUPAC name of 1-azabicyclo[2.2.2]octane;fluoroboronic acid (CID 68772236) is 1-azabicyclo[2.2.2]octane;fluoroboronic acid.
What is the SMILES notation for 1-azabicyclo[2.2.2]octane;fluoroboronic acid?
The canonical SMILES for 1-azabicyclo[2.2.2]octane;fluoroboronic acid is C1CN2CCC1CC2.OB(O)F.OB(O)F.OB(O)F.OB(O)F.
What is the InChIKey of 1-azabicyclo[2.2.2]octane;fluoroboronic acid?
The InChIKey is OYCDHOHHDGVJFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N.4BFH2O2/c1-4-8-5-2-7(1)3-6-8;4*2-1(3)4/h7H,1-6H2;4*3-4H.
What are the key properties of 1-azabicyclo[2.2.2]octane;fluoroboronic acid?
1-azabicyclo[2.2.2]octane;fluoroboronic acid has a molecular weight of 366.48 g/mol, XLogP of -3.20, 0 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[2.2.2]octane;fluoroboronic acid is sourced from PubChem (CID 68772236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).