3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-prop-2-enyl-8-azoniabicyclo[3.2.1]octane

C24H28F2NO+ — CID 91034929

IUPAC3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-prop-2-enyl-8-azoniabicyclo[3.2.1]octane
SMILESC=CC[N+]1(C)C2CCC1CC(OC(c1ccc(F)cc1)c1ccc(F)cc1)C2
InChIInChI=1S/C24H28F2NO/c1-3-14-27(2)21-12-13-22(27)16-23(15-21)28-24(17-4-8-19(25)9-5-17)18-6-10-20(26)11-7-18/h3-11,21-24H,1,12-16H2,2H3/q+1
InChIKeyZWLYMMMPKADCBA-UHFFFAOYSA-N
MW384.49 g/mol
LogP5.40
Rot. Bonds6

About 3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-prop-2-enyl-8-azoniabicyclo[3.2.1]octane

3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-prop-2-enyl-8-azoniabicyclo[3.2.1]octane (PubChem CID 91034929) has the molecular formula C24H28F2NO+ and a molecular weight of 384.49 g/mol. Its IUPAC name is 3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-prop-2-enyl-8-azoniabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-prop-2-enyl-8-azoniabicyclo[3.2.1]octane
PubChem CID91034929
Molecular FormulaC24H28F2NO+
Molecular Weight384.49 g/mol
Exact Mass384.21
IUPAC Name3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-prop-2-enyl-8-azoniabicyclo[3.2.1]octane
SMILESC=CC[N+]1(C)C2CCC1CC(OC(c1ccc(F)cc1)c1ccc(F)cc1)C2
InChIInChI=1S/C24H28F2NO/c1-3-14-27(2)21-12-13-22(27)16-23(15-21)28-24(17-4-8-19(25)9-5-17)18-6-10-20(26)11-7-18/h3-11,21-24H,1,12-16H2,2H3/q+1
InChIKeyZWLYMMMPKADCBA-UHFFFAOYSA-N
XLogP5.40
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.49
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-prop-2-enyl-8-azoniabicyclo[3.2.1]octane?
The IUPAC name of 3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-prop-2-enyl-8-azoniabicyclo[3.2.1]octane (CID 91034929) is 3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-prop-2-enyl-8-azoniabicyclo[3.2.1]octane.
What is the SMILES notation for 3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-prop-2-enyl-8-azoniabicyclo[3.2.1]octane?
The canonical SMILES for 3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-prop-2-enyl-8-azoniabicyclo[3.2.1]octane is C=CC[N+]1(C)C2CCC1CC(OC(c1ccc(F)cc1)c1ccc(F)cc1)C2.
What is the InChIKey of 3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-prop-2-enyl-8-azoniabicyclo[3.2.1]octane?
The InChIKey is ZWLYMMMPKADCBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F2NO/c1-3-14-27(2)21-12-13-22(27)16-23(15-21)28-24(17-4-8-19(25)9-5-17)18-6-10-20(26)11-7-18/h3-11,21-24H,1,12-16H2,2H3/q+1.
What are the key properties of 3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-prop-2-enyl-8-azoniabicyclo[3.2.1]octane?
3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-prop-2-enyl-8-azoniabicyclo[3.2.1]octane has a molecular weight of 384.49 g/mol, XLogP of 5.40, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-prop-2-enyl-8-azoniabicyclo[3.2.1]octane is sourced from PubChem (CID 91034929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).