8-butyl-3-(2,3-difluorophenyl)-3-methoxy-8-methyl-8-azoniabicyclo[3.2.1]octane

C19H28F2NO+ — CID 91074329

IUPAC8-butyl-3-(2,3-difluorophenyl)-3-methoxy-8-methyl-8-azoniabicyclo[3.2.1]octane
SMILESCCCC[N+]1(C)C2CCC1CC(OC)(c1cccc(F)c1F)C2
InChIInChI=1S/C19H28F2NO/c1-4-5-11-22(2)14-9-10-15(22)13-19(12-14,23-3)16-7-6-8-17(20)18(16)21/h6-8,14-15H,4-5,9-13H2,1-3H3/q+1
InChIKeyWRKPGQMHLKFNRG-UHFFFAOYSA-N
MW324.44 g/mol
LogP4.38
Rot. Bonds5

About 8-butyl-3-(2,3-difluorophenyl)-3-methoxy-8-methyl-8-azoniabicyclo[3.2.1]octane

8-butyl-3-(2,3-difluorophenyl)-3-methoxy-8-methyl-8-azoniabicyclo[3.2.1]octane (PubChem CID 91074329) has the molecular formula C19H28F2NO+ and a molecular weight of 324.44 g/mol. Its IUPAC name is 8-butyl-3-(2,3-difluorophenyl)-3-methoxy-8-methyl-8-azoniabicyclo[3.2.1]octane.

Molecular Properties

Compound Name8-butyl-3-(2,3-difluorophenyl)-3-methoxy-8-methyl-8-azoniabicyclo[3.2.1]octane
PubChem CID91074329
Molecular FormulaC19H28F2NO+
Molecular Weight324.44 g/mol
Exact Mass324.21
IUPAC Name8-butyl-3-(2,3-difluorophenyl)-3-methoxy-8-methyl-8-azoniabicyclo[3.2.1]octane
SMILESCCCC[N+]1(C)C2CCC1CC(OC)(c1cccc(F)c1F)C2
InChIInChI=1S/C19H28F2NO/c1-4-5-11-22(2)14-9-10-15(22)13-19(12-14,23-3)16-7-6-8-17(20)18(16)21/h6-8,14-15H,4-5,9-13H2,1-3H3/q+1
InChIKeyWRKPGQMHLKFNRG-UHFFFAOYSA-N
XLogP4.38
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.44
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

med.21724, Compound Benztropine
CID 1201549
Deptropine
CID 203911
(1R,5S)-3-[bis(4-fluorophenyl)methoxy]-8-butyl-8-azabicyclo[3.2.1]octane
CID 10091491
Ethybenztropine
CID 20055089
8-Azabicyclo[3.2.1]octane, 3-[(10,11-dihydro-5H-dibenzo[a,d]cyclohepten-5-yl)oxy]-8-methyl-, endo-
CID 16576
(3-Exo)-3-(10,11-dihydro-5H-dibenzo(A,D)(7)annulen-5-yloxy)-8,8-dimethyl-8-azoniabicyclo(3.2.1)octane
CID 21124461
3-[Bis(4-fluorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane
CID 3929516
3alpha-Bis(4-fluorophenyl)methoxytropane
CID 6604776
3-(Diphenylmethoxy)-8-methyl-8-azabicyclo(3.2.1)octane
CID 2344
Pyrrolidine, 1-(2-(1,1-bis(4-fluorophenyl)ethoxy)ethyl)-, hydrochloride
CID 3024531
(1S,5R)-3-[(2-fluorophenyl)-phenylmethoxy]-8-methyl-8-azabicyclo[3.2.1]octane
CID 10496291
(1S,5R)-8-methyl-3-[(2-methylphenyl)-phenylmethoxy]-8-azabicyclo[3.2.1]octane
CID 10567799

Frequently Asked Questions

What is the IUPAC name of 8-butyl-3-(2,3-difluorophenyl)-3-methoxy-8-methyl-8-azoniabicyclo[3.2.1]octane?
The IUPAC name of 8-butyl-3-(2,3-difluorophenyl)-3-methoxy-8-methyl-8-azoniabicyclo[3.2.1]octane (CID 91074329) is 8-butyl-3-(2,3-difluorophenyl)-3-methoxy-8-methyl-8-azoniabicyclo[3.2.1]octane.
What is the SMILES notation for 8-butyl-3-(2,3-difluorophenyl)-3-methoxy-8-methyl-8-azoniabicyclo[3.2.1]octane?
The canonical SMILES for 8-butyl-3-(2,3-difluorophenyl)-3-methoxy-8-methyl-8-azoniabicyclo[3.2.1]octane is CCCC[N+]1(C)C2CCC1CC(OC)(c1cccc(F)c1F)C2.
What is the InChIKey of 8-butyl-3-(2,3-difluorophenyl)-3-methoxy-8-methyl-8-azoniabicyclo[3.2.1]octane?
The InChIKey is WRKPGQMHLKFNRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28F2NO/c1-4-5-11-22(2)14-9-10-15(22)13-19(12-14,23-3)16-7-6-8-17(20)18(16)21/h6-8,14-15H,4-5,9-13H2,1-3H3/q+1.
What are the key properties of 8-butyl-3-(2,3-difluorophenyl)-3-methoxy-8-methyl-8-azoniabicyclo[3.2.1]octane?
8-butyl-3-(2,3-difluorophenyl)-3-methoxy-8-methyl-8-azoniabicyclo[3.2.1]octane has a molecular weight of 324.44 g/mol, XLogP of 4.38, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-butyl-3-(2,3-difluorophenyl)-3-methoxy-8-methyl-8-azoniabicyclo[3.2.1]octane is sourced from PubChem (CID 91074329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).