(8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) 2,2-bis(4-chloro-3-fluorophenyl)-2-hydroxyacetate

C23H22Cl2F2NO3+ — CID 20756863

IUPAC(8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) 2,2-bis(4-chloro-3-fluorophenyl)-2-hydroxyacetate
SMILESC[N+]1(C)C2C=CC1CC(OC(=O)C(O)(c1ccc(Cl)c(F)c1)c1ccc(Cl)c(F)c1)C2
InChIInChI=1S/C23H22Cl2F2NO3/c1-28(2)15-5-6-16(28)12-17(11-15)31-22(29)23(30,13-3-7-18(24)20(26)9-13)14-4-8-19(25)21(27)10-14/h3-10,15-17,30H,11-12H2,1-2H3/q+1
InChIKeyVHVBYKFXHGVCCM-UHFFFAOYSA-N
MW469.34 g/mol
LogP4.60
Rot. Bonds4

About (8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) 2,2-bis(4-chloro-3-fluorophenyl)-2-hydroxyacetate

(8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) 2,2-bis(4-chloro-3-fluorophenyl)-2-hydroxyacetate (PubChem CID 20756863) has the molecular formula C23H22Cl2F2NO3+ and a molecular weight of 469.34 g/mol. Its IUPAC name is (8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) 2,2-bis(4-chloro-3-fluorophenyl)-2-hydroxyacetate.

Molecular Properties

Compound Name(8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) 2,2-bis(4-chloro-3-fluorophenyl)-2-hydroxyacetate
PubChem CID20756863
Molecular FormulaC23H22Cl2F2NO3+
Molecular Weight469.34 g/mol
Exact Mass468.09
IUPAC Name(8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) 2,2-bis(4-chloro-3-fluorophenyl)-2-hydroxyacetate
SMILESC[N+]1(C)C2C=CC1CC(OC(=O)C(O)(c1ccc(Cl)c(F)c1)c1ccc(Cl)c(F)c1)C2
InChIInChI=1S/C23H22Cl2F2NO3/c1-28(2)15-5-6-16(28)12-17(11-15)31-22(29)23(30,13-3-7-18(24)20(26)9-13)14-4-8-19(25)21(27)10-14/h3-10,15-17,30H,11-12H2,1-2H3/q+1
InChIKeyVHVBYKFXHGVCCM-UHFFFAOYSA-N
XLogP4.60
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.34
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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) 2,2-bis(3,4-dimethoxyphenyl)-2-hydroxyacetate
CID 20756858
[(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
[(4R,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2,2-bis(3-chloro-4-fluorophenyl)-2-hydroxyacetate
CID 90896505
[(4R,5S)-9,9-dimethyl-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2,2-bis(4-fluorophenyl)-2-hydroxyacetate
CID 59113548
(8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) 2-fluoro-2,2-diphenylacetate bromide
CID 11960596
[(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
(8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) acetate
CID 175678801
(2S)-2-amino-2-(4-chloro-3-fluorophenyl)propanoic acid
CID 130713709
[(4R,5S)-9,9-dimethyl-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-diphenylacetate
CID 59113550
[(8S)-10,10-dimethyl-10-azoniatetracyclo[4.3.1.02,4.02,5]decan-8-yl] 2,2-bis(4-fluorophenyl)-2-hydroxyacetate
CID 163595454
[(2S,4R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-diphenylacetate
CID 11378093
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2,2-bis(3,4-dimethoxyphenyl)-2-hydroxyacetate
CID 68539595

Frequently Asked Questions

What is the IUPAC name of (8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) 2,2-bis(4-chloro-3-fluorophenyl)-2-hydroxyacetate?
The IUPAC name of (8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) 2,2-bis(4-chloro-3-fluorophenyl)-2-hydroxyacetate (CID 20756863) is (8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) 2,2-bis(4-chloro-3-fluorophenyl)-2-hydroxyacetate.
What is the SMILES notation for (8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) 2,2-bis(4-chloro-3-fluorophenyl)-2-hydroxyacetate?
The canonical SMILES for (8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) 2,2-bis(4-chloro-3-fluorophenyl)-2-hydroxyacetate is C[N+]1(C)C2C=CC1CC(OC(=O)C(O)(c1ccc(Cl)c(F)c1)c1ccc(Cl)c(F)c1)C2.
What is the InChIKey of (8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) 2,2-bis(4-chloro-3-fluorophenyl)-2-hydroxyacetate?
The InChIKey is VHVBYKFXHGVCCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2F2NO3/c1-28(2)15-5-6-16(28)12-17(11-15)31-22(29)23(30,13-3-7-18(24)20(26)9-13)14-4-8-19(25)21(27)10-14/h3-10,15-17,30H,11-12H2,1-2H3/q+1.
What are the key properties of (8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) 2,2-bis(4-chloro-3-fluorophenyl)-2-hydroxyacetate?
(8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) 2,2-bis(4-chloro-3-fluorophenyl)-2-hydroxyacetate has a molecular weight of 469.34 g/mol, XLogP of 4.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 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) 2,2-bis(4-chloro-3-fluorophenyl)-2-hydroxyacetate is sourced from PubChem (CID 20756863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).