[1-[(2,3-difluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol

C27H28F2NO+ — CID 87636276

IUPAC[1-[(2,3-difluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol
SMILESOC(c1ccccc1)(c1ccccc1)C12CC[N+](Cc3cccc(F)c3F)(CC1)CC2
InChIInChI=1S/C27H28F2NO/c28-24-13-7-8-21(25(24)29)20-30-17-14-26(15-18-30,16-19-30)27(31,22-9-3-1-4-10-22)23-11-5-2-6-12-23/h1-13,31H,14-20H2/q+1
InChIKeyMXMDBVKZSARYML-UHFFFAOYSA-N
MW420.52 g/mol
LogP5.40
Rot. Bonds5

About [1-[(2,3-difluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol

[1-[(2,3-difluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol (PubChem CID 87636276) has the molecular formula C27H28F2NO+ and a molecular weight of 420.52 g/mol. Its IUPAC name is [1-[(2,3-difluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol.

Molecular Properties

Compound Name[1-[(2,3-difluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol
PubChem CID87636276
Molecular FormulaC27H28F2NO+
Molecular Weight420.52 g/mol
Exact Mass420.21
IUPAC Name[1-[(2,3-difluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol
SMILESOC(c1ccccc1)(c1ccccc1)C12CC[N+](Cc3cccc(F)c3F)(CC1)CC2
InChIInChI=1S/C27H28F2NO/c28-24-13-7-8-21(25(24)29)20-30-17-14-26(15-18-30,16-19-30)27(31,22-9-3-1-4-10-22)23-11-5-2-6-12-23/h1-13,31H,14-20H2/q+1
InChIKeyMXMDBVKZSARYML-UHFFFAOYSA-N
XLogP5.40
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.52
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-Piperidinol, 1-benzyl-4-phenyl-, hydrochloride
CID 3021339
4-Phenyl-1-(phenylmethyl)-4-piperidinol
CID 97333
1-(1-Phenylcyclohexyl)-4-phenyl-4-piperidinol
CID 131754
3-(Biphenyl-4-yl)-3-hydroxyquinuclidine
CID 9817140
1-(Dio-tolylmethyl)-4-phenylpiperidin-4-ol
CID 9820782
4-Phenyl-1-(phenyl(o-tolyl)methyl)piperidin-4-ol
CID 9863568
1-Benzhydryl-4-phenylpiperidin-4-ol
CID 10269001
1-Benzhydryl-4-o-tolylpiperidin-4-ol
CID 20481138
4-(2-(Aminomethyl)phenyl)-1-(bis(2-fluorophenyl)methyl)piperidin-4-ol
CID 9866158
1-(2-{[(4-Fluorophenyl)methyl]oxy}ethyl)-4-[hydroxy(diphenyl)methyl]-1-azoniabicyclo[2.2.2]octane Bromide
CID 11519317
1-(2-{[(3-Fluorophenyl)methyl]oxy}ethyl)-4-[hydroxy(diphenyl)methyl]-1-azoniabicyclo[2.2.2]octane Bromide
CID 11533794
4-[Bis(4-fluorophenyl)(hydroxy)methyl]-1-{2-[(phenylmethyl)oxy]ethyl}-1-azoniabicyclo[2.2.2]octane bromide
CID 11592004

Frequently Asked Questions

What is the IUPAC name of [1-[(2,3-difluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol?
The IUPAC name of [1-[(2,3-difluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol (CID 87636276) is [1-[(2,3-difluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol.
What is the SMILES notation for [1-[(2,3-difluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol?
The canonical SMILES for [1-[(2,3-difluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol is OC(c1ccccc1)(c1ccccc1)C12CC[N+](Cc3cccc(F)c3F)(CC1)CC2.
What is the InChIKey of [1-[(2,3-difluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol?
The InChIKey is MXMDBVKZSARYML-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2NO/c28-24-13-7-8-21(25(24)29)20-30-17-14-26(15-18-30,16-19-30)27(31,22-9-3-1-4-10-22)23-11-5-2-6-12-23/h1-13,31H,14-20H2/q+1.
What are the key properties of [1-[(2,3-difluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol?
[1-[(2,3-difluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol has a molecular weight of 420.52 g/mol, XLogP of 5.40, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2,3-difluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol is sourced from PubChem (CID 87636276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).