[(5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl] 2,2-bis(3,4-difluorophenyl)-2-fluoroacetate bromide

C23H21BrF5NO2 — CID 160858369

IUPAC[(5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl] 2,2-bis(3,4-difluorophenyl)-2-fluoroacetate bromide
SMILESC[N+]1(C)C2C=C[C@@H]1CC(OC(=O)C(F)(c1ccc(F)c(F)c1)c1ccc(F)c(F)c1)C2.[Br-]
InChIInChI=1S/C23H21F5NO2.BrH/c1-29(2)15-5-6-16(29)12-17(11-15)31-22(30)23(28,13-3-7-18(24)20(26)9-13)14-4-8-19(25)21(27)10-14;/h3-10,15-17H,11-12H2,1-2H3;1H/q+1;/p-1/t15-,16?,17?;/m1./s1
InChIKeyUBJHZNTXLABNTO-WNDXPBGESA-M
MW518.32 g/mol
LogP1.55
Rot. Bonds4

About [(5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl] 2,2-bis(3,4-difluorophenyl)-2-fluoroacetate bromide

[(5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl] 2,2-bis(3,4-difluorophenyl)-2-fluoroacetate bromide (PubChem CID 160858369) has the molecular formula C23H21BrF5NO2 and a molecular weight of 518.32 g/mol. Its IUPAC name is [(5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl] 2,2-bis(3,4-difluorophenyl)-2-fluoroacetate bromide.

Molecular Properties

Compound Name[(5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl] 2,2-bis(3,4-difluorophenyl)-2-fluoroacetate bromide
PubChem CID160858369
Molecular FormulaC23H21BrF5NO2
Molecular Weight518.32 g/mol
Exact Mass517.07
IUPAC Name[(5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl] 2,2-bis(3,4-difluorophenyl)-2-fluoroacetate bromide
SMILESC[N+]1(C)C2C=C[C@@H]1CC(OC(=O)C(F)(c1ccc(F)c(F)c1)c1ccc(F)c(F)c1)C2.[Br-]
InChIInChI=1S/C23H21F5NO2.BrH/c1-29(2)15-5-6-16(29)12-17(11-15)31-22(30)23(28,13-3-7-18(24)20(26)9-13)14-4-8-19(25)21(27)10-14;/h3-10,15-17H,11-12H2,1-2H3;1H/q+1;/p-1/t15-,16?,17?;/m1./s1
InChIKeyUBJHZNTXLABNTO-WNDXPBGESA-M
XLogP1.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.32
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) 2-fluoro-2,2-diphenylacetate bromide
CID 11960596
(8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) 2,2-bis(4-chloro-3-fluorophenyl)-2-hydroxyacetate
CID 20756863
(8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) 2,2-bis(3,4-dimethoxyphenyl)-2-hydroxyacetate
CID 20756858
[(4R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-fluoro-2,2-bis(4-fluorophenyl)acetate
CID 90724014
[(4R,5S)-9,9-dimethyl-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2,2-bis(4-fluorophenyl)-2-hydroxyacetate
CID 59113548
[(1S,2S,4R,5R)-9,9-dimethyl-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2,2-bis(4-fluorophenyl)-2-hydroxyacetate
CID 10152252
[(5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl] 9-hydroxyfluorene-9-carboxylate
CID 59107042
[(4R,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]acetate;methane;bromide
CID 158849145
2-(3,4-difluorophenyl)-2,2-dimethoxyethanol
CID 18712714
[(5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl] 9-hydroxyxanthene-9-carboxylate
CID 59753969
[(4R,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2,2-bis(3,5-difluorophenyl)-2-hydroxyacetate
CID 90753505
(8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) 9-ethylxanthene-9-carboxylate bromide
CID 10310821

Frequently Asked Questions

What is the IUPAC name of [(5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl] 2,2-bis(3,4-difluorophenyl)-2-fluoroacetate bromide?
The IUPAC name of [(5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl] 2,2-bis(3,4-difluorophenyl)-2-fluoroacetate bromide (CID 160858369) is [(5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl] 2,2-bis(3,4-difluorophenyl)-2-fluoroacetate bromide.
What is the SMILES notation for [(5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl] 2,2-bis(3,4-difluorophenyl)-2-fluoroacetate bromide?
The canonical SMILES for [(5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl] 2,2-bis(3,4-difluorophenyl)-2-fluoroacetate bromide is C[N+]1(C)C2C=C[C@@H]1CC(OC(=O)C(F)(c1ccc(F)c(F)c1)c1ccc(F)c(F)c1)C2.[Br-].
What is the InChIKey of [(5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl] 2,2-bis(3,4-difluorophenyl)-2-fluoroacetate bromide?
The InChIKey is UBJHZNTXLABNTO-WNDXPBGESA-M. The full InChI is InChI=1S/C23H21F5NO2.BrH/c1-29(2)15-5-6-16(29)12-17(11-15)31-22(30)23(28,13-3-7-18(24)20(26)9-13)14-4-8-19(25)21(27)10-14;/h3-10,15-17H,11-12H2,1-2H3;1H/q+1;/p-1/t15-,16?,17?;/m1./s1.
What are the key properties of [(5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl] 2,2-bis(3,4-difluorophenyl)-2-fluoroacetate bromide?
[(5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl] 2,2-bis(3,4-difluorophenyl)-2-fluoroacetate bromide has a molecular weight of 518.32 g/mol, XLogP of 1.55, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl] 2,2-bis(3,4-difluorophenyl)-2-fluoroacetate bromide is sourced from PubChem (CID 160858369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).