(8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) 2-fluoro-2,2-diphenylacetate bromide

C23H25BrFNO2 — CID 11960596

IUPAC(8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) 2-fluoro-2,2-diphenylacetate bromide
SMILESC[N+]1(C)C2C=CC1CC(OC(=O)C(F)(c1ccccc1)c1ccccc1)C2.[Br-]
InChIInChI=1S/C23H25FNO2.BrH/c1-25(2)19-13-14-20(25)16-21(15-19)27-22(26)23(24,17-9-5-3-6-10-17)18-11-7-4-8-12-18;/h3-14,19-21H,15-16H2,1-2H3;1H/q+1;/p-1
InChIKeySQNWPPIDMCBPTH-UHFFFAOYSA-M
MW446.36 g/mol
LogP0.99
Rot. Bonds4

About (8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) 2-fluoro-2,2-diphenylacetate bromide

(8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) 2-fluoro-2,2-diphenylacetate bromide (PubChem CID 11960596) has the molecular formula C23H25BrFNO2 and a molecular weight of 446.36 g/mol. Its IUPAC name is (8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) 2-fluoro-2,2-diphenylacetate bromide.

Molecular Properties

Compound Name(8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) 2-fluoro-2,2-diphenylacetate bromide
PubChem CID11960596
Molecular FormulaC23H25BrFNO2
Molecular Weight446.36 g/mol
Exact Mass445.11
IUPAC Name(8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) 2-fluoro-2,2-diphenylacetate bromide
SMILESC[N+]1(C)C2C=CC1CC(OC(=O)C(F)(c1ccccc1)c1ccccc1)C2.[Br-]
InChIInChI=1S/C23H25FNO2.BrH/c1-25(2)19-13-14-20(25)16-21(15-19)27-22(26)23(24,17-9-5-3-6-10-17)18-11-7-4-8-12-18;/h3-14,19-21H,15-16H2,1-2H3;1H/q+1;/p-1
InChIKeySQNWPPIDMCBPTH-UHFFFAOYSA-M
XLogP0.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.36
LogP ≤ 50.99
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

[(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
[(5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl] 2,2-bis(3-chlorophenyl)-2-hydroxyacetate bromide
CID 158589535
[(4S)-9,9-dimethyl-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2,2-diphenylpropanoate bromide
CID 160712901
(8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) 2,2-bis(4-chloro-3-fluorophenyl)-2-hydroxyacetate
CID 20756863
[(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
(8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) acetate
CID 175678801
methyl 3,3,3-trifluoro-2-methoxy-2-phenylpropaneperoxoate
CID 87992378
[(4S,5S)-9,9-dimethyl-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2,2-diphenylpropanoate
CID 90850483
[(4R,5S)-9,9-dimethyl-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-diphenylacetate
CID 59113550
(8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) 2,2-bis(3,4-dimethoxyphenyl)-2-hydroxyacetate
CID 20756858
[(4S,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2,2-diphenylpropanoate bromide
CID 11583398
methyl 2-fluoro-2,2-diphenylacetate
CID 13222568

Frequently Asked Questions

What is the IUPAC name of (8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) 2-fluoro-2,2-diphenylacetate bromide?
The IUPAC name of (8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) 2-fluoro-2,2-diphenylacetate bromide (CID 11960596) is (8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) 2-fluoro-2,2-diphenylacetate bromide.
What is the SMILES notation for (8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) 2-fluoro-2,2-diphenylacetate bromide?
The canonical SMILES for (8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) 2-fluoro-2,2-diphenylacetate bromide is C[N+]1(C)C2C=CC1CC(OC(=O)C(F)(c1ccccc1)c1ccccc1)C2.[Br-].
What is the InChIKey of (8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) 2-fluoro-2,2-diphenylacetate bromide?
The InChIKey is SQNWPPIDMCBPTH-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H25FNO2.BrH/c1-25(2)19-13-14-20(25)16-21(15-19)27-22(26)23(24,17-9-5-3-6-10-17)18-11-7-4-8-12-18;/h3-14,19-21H,15-16H2,1-2H3;1H/q+1;/p-1.
What are the key properties of (8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) 2-fluoro-2,2-diphenylacetate bromide?
(8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) 2-fluoro-2,2-diphenylacetate bromide has a molecular weight of 446.36 g/mol, XLogP of 0.99, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) 2-fluoro-2,2-diphenylacetate bromide is sourced from PubChem (CID 11960596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).