1-(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl)-3-(2-fluorophenyl)-2-[(2-fluorophenyl)methyl]propan-2-ol bromide

C25H32BrF2NO — CID 69312339

IUPAC1-(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl)-3-(2-fluorophenyl)-2-[(2-fluorophenyl)methyl]propan-2-ol bromide
SMILESC[N+]1(C)C2CCC1CC(CC(O)(Cc1ccccc1F)Cc1ccccc1F)C2.[Br-]
InChIInChI=1S/C25H32F2NO.BrH/c1-28(2)21-11-12-22(28)14-18(13-21)15-25(29,16-19-7-3-5-9-23(19)26)17-20-8-4-6-10-24(20)27;/h3-10,18,21-22,29H,11-17H2,1-2H3;1H/q+1;/p-1
InChIKeyFZONGOJVGRNDGI-UHFFFAOYSA-M
MW480.44 g/mol
LogP1.89
Rot. Bonds6

About 1-(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl)-3-(2-fluorophenyl)-2-[(2-fluorophenyl)methyl]propan-2-ol bromide

1-(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl)-3-(2-fluorophenyl)-2-[(2-fluorophenyl)methyl]propan-2-ol bromide (PubChem CID 69312339) has the molecular formula C25H32BrF2NO and a molecular weight of 480.44 g/mol. Its IUPAC name is 1-(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl)-3-(2-fluorophenyl)-2-[(2-fluorophenyl)methyl]propan-2-ol bromide.

Molecular Properties

Compound Name1-(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl)-3-(2-fluorophenyl)-2-[(2-fluorophenyl)methyl]propan-2-ol bromide
PubChem CID69312339
Molecular FormulaC25H32BrF2NO
Molecular Weight480.44 g/mol
Exact Mass479.16
IUPAC Name1-(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl)-3-(2-fluorophenyl)-2-[(2-fluorophenyl)methyl]propan-2-ol bromide
SMILESC[N+]1(C)C2CCC1CC(CC(O)(Cc1ccccc1F)Cc1ccccc1F)C2.[Br-]
InChIInChI=1S/C25H32F2NO.BrH/c1-28(2)21-11-12-22(28)14-18(13-21)15-25(29,16-19-7-3-5-9-23(19)26)17-20-8-4-6-10-24(20)27;/h3-10,18,21-22,29H,11-17H2,1-2H3;1H/q+1;/p-1
InChIKeyFZONGOJVGRNDGI-UHFFFAOYSA-M
XLogP1.89
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.44
LogP ≤ 51.89
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

(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) N-cyclohexyl-N-[(2-fluorophenyl)methyl]carbamate bromide
CID 69446516
(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) N-[(2-fluorophenyl)methyl]-N-thiophen-2-ylcarbamate bromide
CID 69439315
[(1R,5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]methyl N-[(2-fluorophenyl)methyl]-N-thiophen-2-ylcarbamate
CID 69443013
3-(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl)-2,2-diphenylpropanenitrile
CID 11582653
1-(2-fluorophenyl)-2-piperidin-4-ylpropan-2-ol
CID 105499385
1-(cyclobutylmethyl)-2-fluorobenzene
CID 89050192
2-(azepan-2-yl)-1-(2-fluorophenyl)propan-2-ol
CID 114832814
(1R,5S)-3-[2,2-bis(3-fluorophenyl)ethyl]-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane
CID 69312222
2-benzyl-1-[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-ylidene]-3-phenylpropan-2-ol iodide
CID 160641765
2-(3,4-difluorophenyl)-1-(2-fluorophenyl)propan-2-ol
CID 114832741
1-(2-fluorophenyl)-2-methyl-3-(2-methylphenyl)propan-2-ol
CID 114832697
1-(2-fluorophenyl)-2-(3-methylsulfonylcyclohexyl)propan-2-ol
CID 114832922

Frequently Asked Questions

What is the IUPAC name of 1-(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl)-3-(2-fluorophenyl)-2-[(2-fluorophenyl)methyl]propan-2-ol bromide?
The IUPAC name of 1-(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl)-3-(2-fluorophenyl)-2-[(2-fluorophenyl)methyl]propan-2-ol bromide (CID 69312339) is 1-(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl)-3-(2-fluorophenyl)-2-[(2-fluorophenyl)methyl]propan-2-ol bromide.
What is the SMILES notation for 1-(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl)-3-(2-fluorophenyl)-2-[(2-fluorophenyl)methyl]propan-2-ol bromide?
The canonical SMILES for 1-(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl)-3-(2-fluorophenyl)-2-[(2-fluorophenyl)methyl]propan-2-ol bromide is C[N+]1(C)C2CCC1CC(CC(O)(Cc1ccccc1F)Cc1ccccc1F)C2.[Br-].
What is the InChIKey of 1-(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl)-3-(2-fluorophenyl)-2-[(2-fluorophenyl)methyl]propan-2-ol bromide?
The InChIKey is FZONGOJVGRNDGI-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H32F2NO.BrH/c1-28(2)21-11-12-22(28)14-18(13-21)15-25(29,16-19-7-3-5-9-23(19)26)17-20-8-4-6-10-24(20)27;/h3-10,18,21-22,29H,11-17H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl)-3-(2-fluorophenyl)-2-[(2-fluorophenyl)methyl]propan-2-ol bromide?
1-(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl)-3-(2-fluorophenyl)-2-[(2-fluorophenyl)methyl]propan-2-ol bromide has a molecular weight of 480.44 g/mol, XLogP of 1.89, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl)-3-(2-fluorophenyl)-2-[(2-fluorophenyl)methyl]propan-2-ol bromide is sourced from PubChem (CID 69312339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).