3-[bis(4-fluorophenyl)methoxy]-8-but-3-enyl-8-azabicyclo[3.2.1]octane

C24H27F2NO — CID 12066263

IUPAC3-[bis(4-fluorophenyl)methoxy]-8-but-3-enyl-8-azabicyclo[3.2.1]octane
SMILESC=CCCN1C2CCC1CC(OC(c1ccc(F)cc1)c1ccc(F)cc1)C2
InChIInChI=1S/C24H27F2NO/c1-2-3-14-27-21-12-13-22(27)16-23(15-21)28-24(17-4-8-19(25)9-5-17)18-6-10-20(26)11-7-18/h2,4-11,21-24H,1,3,12-16H2
InChIKeyDRMPTYGHVVOKIF-UHFFFAOYSA-N
MW383.48 g/mol
LogP5.64
Rot. Bonds7

About 3-[bis(4-fluorophenyl)methoxy]-8-but-3-enyl-8-azabicyclo[3.2.1]octane

3-[bis(4-fluorophenyl)methoxy]-8-but-3-enyl-8-azabicyclo[3.2.1]octane (PubChem CID 12066263) has the molecular formula C24H27F2NO and a molecular weight of 383.48 g/mol. Its IUPAC name is 3-[bis(4-fluorophenyl)methoxy]-8-but-3-enyl-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-[bis(4-fluorophenyl)methoxy]-8-but-3-enyl-8-azabicyclo[3.2.1]octane
PubChem CID12066263
Molecular FormulaC24H27F2NO
Molecular Weight383.48 g/mol
Exact Mass383.21
IUPAC Name3-[bis(4-fluorophenyl)methoxy]-8-but-3-enyl-8-azabicyclo[3.2.1]octane
SMILESC=CCCN1C2CCC1CC(OC(c1ccc(F)cc1)c1ccc(F)cc1)C2
InChIInChI=1S/C24H27F2NO/c1-2-3-14-27-21-12-13-22(27)16-23(15-21)28-24(17-4-8-19(25)9-5-17)18-6-10-20(26)11-7-18/h2,4-11,21-24H,1,3,12-16H2
InChIKeyDRMPTYGHVVOKIF-UHFFFAOYSA-N
XLogP5.64
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.48
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[bis(4-fluorophenyl)methoxy]-8-but-3-enyl-8-azabicyclo[3.2.1]octane?
The IUPAC name of 3-[bis(4-fluorophenyl)methoxy]-8-but-3-enyl-8-azabicyclo[3.2.1]octane (CID 12066263) is 3-[bis(4-fluorophenyl)methoxy]-8-but-3-enyl-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for 3-[bis(4-fluorophenyl)methoxy]-8-but-3-enyl-8-azabicyclo[3.2.1]octane?
The canonical SMILES for 3-[bis(4-fluorophenyl)methoxy]-8-but-3-enyl-8-azabicyclo[3.2.1]octane is C=CCCN1C2CCC1CC(OC(c1ccc(F)cc1)c1ccc(F)cc1)C2.
What is the InChIKey of 3-[bis(4-fluorophenyl)methoxy]-8-but-3-enyl-8-azabicyclo[3.2.1]octane?
The InChIKey is DRMPTYGHVVOKIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F2NO/c1-2-3-14-27-21-12-13-22(27)16-23(15-21)28-24(17-4-8-19(25)9-5-17)18-6-10-20(26)11-7-18/h2,4-11,21-24H,1,3,12-16H2.
What are the key properties of 3-[bis(4-fluorophenyl)methoxy]-8-but-3-enyl-8-azabicyclo[3.2.1]octane?
3-[bis(4-fluorophenyl)methoxy]-8-but-3-enyl-8-azabicyclo[3.2.1]octane has a molecular weight of 383.48 g/mol, XLogP of 5.64, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(4-fluorophenyl)methoxy]-8-but-3-enyl-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 12066263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).