3-[2,2-bis(3,5-difluorophenyl)ethyl]-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane

C23H26F4N+ — CID 69312237

IUPAC3-[2,2-bis(3,5-difluorophenyl)ethyl]-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane
SMILESC[N+]1(C)C2CCC1CC(CC(c1cc(F)cc(F)c1)c1cc(F)cc(F)c1)C2
InChIInChI=1S/C23H26F4N/c1-28(2)21-3-4-22(28)6-14(5-21)7-23(15-8-17(24)12-18(25)9-15)16-10-19(26)13-20(27)11-16/h8-14,21-23H,3-7H2,1-2H3/q+1
InChIKeyYXZJMOFXUPQVSS-UHFFFAOYSA-N
MW392.46 g/mol
LogP5.78
Rot. Bonds4

About 3-[2,2-bis(3,5-difluorophenyl)ethyl]-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane

3-[2,2-bis(3,5-difluorophenyl)ethyl]-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane (PubChem CID 69312237) has the molecular formula C23H26F4N+ and a molecular weight of 392.46 g/mol. Its IUPAC name is 3-[2,2-bis(3,5-difluorophenyl)ethyl]-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-[2,2-bis(3,5-difluorophenyl)ethyl]-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane
PubChem CID69312237
Molecular FormulaC23H26F4N+
Molecular Weight392.46 g/mol
Exact Mass392.20
IUPAC Name3-[2,2-bis(3,5-difluorophenyl)ethyl]-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane
SMILESC[N+]1(C)C2CCC1CC(CC(c1cc(F)cc(F)c1)c1cc(F)cc(F)c1)C2
InChIInChI=1S/C23H26F4N/c1-28(2)21-3-4-22(28)6-14(5-21)7-23(15-8-17(24)12-18(25)9-15)16-10-19(26)13-20(27)11-16/h8-14,21-23H,3-7H2,1-2H3/q+1
InChIKeyYXZJMOFXUPQVSS-UHFFFAOYSA-N
XLogP5.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.46
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2,2-bis(3,5-difluorophenyl)ethyl]-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane?
The IUPAC name of 3-[2,2-bis(3,5-difluorophenyl)ethyl]-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane (CID 69312237) is 3-[2,2-bis(3,5-difluorophenyl)ethyl]-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane.
What is the SMILES notation for 3-[2,2-bis(3,5-difluorophenyl)ethyl]-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane?
The canonical SMILES for 3-[2,2-bis(3,5-difluorophenyl)ethyl]-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane is C[N+]1(C)C2CCC1CC(CC(c1cc(F)cc(F)c1)c1cc(F)cc(F)c1)C2.
What is the InChIKey of 3-[2,2-bis(3,5-difluorophenyl)ethyl]-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane?
The InChIKey is YXZJMOFXUPQVSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F4N/c1-28(2)21-3-4-22(28)6-14(5-21)7-23(15-8-17(24)12-18(25)9-15)16-10-19(26)13-20(27)11-16/h8-14,21-23H,3-7H2,1-2H3/q+1.
What are the key properties of 3-[2,2-bis(3,5-difluorophenyl)ethyl]-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane?
3-[2,2-bis(3,5-difluorophenyl)ethyl]-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane has a molecular weight of 392.46 g/mol, XLogP of 5.78, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,2-bis(3,5-difluorophenyl)ethyl]-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane is sourced from PubChem (CID 69312237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).