1-ethyl-4-fluoro-2,3-diphenyl-1,4-diazoniabicyclo[2.2.2]octane

C20H25FN2+2 — CID 123973487

IUPAC1-ethyl-4-fluoro-2,3-diphenyl-1,4-diazoniabicyclo[2.2.2]octane
SMILESCC[N+]12CC[N+](F)(CC1)C(c1ccccc1)C2c1ccccc1
InChIInChI=1S/C20H25FN2/c1-2-22-13-15-23(21,16-14-22)20(18-11-7-4-8-12-18)19(22)17-9-5-3-6-10-17/h3-12,19-20H,2,13-16H2,1H3/q+2
InChIKeyNYPVBUFAJMSPOE-UHFFFAOYSA-N
MW312.43 g/mol
LogP4.03
Rot. Bonds3

About 1-ethyl-4-fluoro-2,3-diphenyl-1,4-diazoniabicyclo[2.2.2]octane

1-ethyl-4-fluoro-2,3-diphenyl-1,4-diazoniabicyclo[2.2.2]octane (PubChem CID 123973487) has the molecular formula C20H25FN2+2 and a molecular weight of 312.43 g/mol. Its IUPAC name is 1-ethyl-4-fluoro-2,3-diphenyl-1,4-diazoniabicyclo[2.2.2]octane.

Molecular Properties

Compound Name1-ethyl-4-fluoro-2,3-diphenyl-1,4-diazoniabicyclo[2.2.2]octane
PubChem CID123973487
Molecular FormulaC20H25FN2+2
Molecular Weight312.43 g/mol
Exact Mass312.20
IUPAC Name1-ethyl-4-fluoro-2,3-diphenyl-1,4-diazoniabicyclo[2.2.2]octane
SMILESCC[N+]12CC[N+](F)(CC1)C(c1ccccc1)C2c1ccccc1
InChIInChI=1S/C20H25FN2/c1-2-22-13-15-23(21,16-14-22)20(18-11-7-4-8-12-18)19(22)17-9-5-3-6-10-17/h3-12,19-20H,2,13-16H2,1H3/q+2
InChIKeyNYPVBUFAJMSPOE-UHFFFAOYSA-N
XLogP4.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.43
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-1-phenylaziridin-1-ium
CID 22352620
butyl(phenyl)iodanium
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(2-ethylsulfanylcyclopropyl)benzene
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1-benzyl-1-ethylaziridin-1-ium
CID 23618154
1-ethyl-1-phenylpyrrolidin-1-ium
CID 22761773
(2R,3R)-1-fluoro-4-methyl-2,3-bis[4-(trifluoromethyl)phenyl]-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate)
CID 140692441
1-(2-phenylcyclopropyl)propan-1-amine
CID 116517334
[(1S,2R)-2-butan-2-ylcyclopropyl]benzene
CID 100977404
benzene;bis(diphenyliodanium);ethane;fluoromethane;methane;methanol;propane;dichloride
CID 163918485
cyclopropylbenzene;ethylhydrazine
CID 22346635

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-fluoro-2,3-diphenyl-1,4-diazoniabicyclo[2.2.2]octane?
The IUPAC name of 1-ethyl-4-fluoro-2,3-diphenyl-1,4-diazoniabicyclo[2.2.2]octane (CID 123973487) is 1-ethyl-4-fluoro-2,3-diphenyl-1,4-diazoniabicyclo[2.2.2]octane.
What is the SMILES notation for 1-ethyl-4-fluoro-2,3-diphenyl-1,4-diazoniabicyclo[2.2.2]octane?
The canonical SMILES for 1-ethyl-4-fluoro-2,3-diphenyl-1,4-diazoniabicyclo[2.2.2]octane is CC[N+]12CC[N+](F)(CC1)C(c1ccccc1)C2c1ccccc1.
What is the InChIKey of 1-ethyl-4-fluoro-2,3-diphenyl-1,4-diazoniabicyclo[2.2.2]octane?
The InChIKey is NYPVBUFAJMSPOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN2/c1-2-22-13-15-23(21,16-14-22)20(18-11-7-4-8-12-18)19(22)17-9-5-3-6-10-17/h3-12,19-20H,2,13-16H2,1H3/q+2.
What are the key properties of 1-ethyl-4-fluoro-2,3-diphenyl-1,4-diazoniabicyclo[2.2.2]octane?
1-ethyl-4-fluoro-2,3-diphenyl-1,4-diazoniabicyclo[2.2.2]octane has a molecular weight of 312.43 g/mol, XLogP of 4.03, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-fluoro-2,3-diphenyl-1,4-diazoniabicyclo[2.2.2]octane is sourced from PubChem (CID 123973487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).