2-(4-chloro-2-nitrophenoxy)-1-[3-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-8-yl]ethanone

C22H22ClFN2O4 — CID 59908738

IUPAC2-(4-chloro-2-nitrophenoxy)-1-[3-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-8-yl]ethanone
SMILESO=C(COc1ccc(Cl)cc1[N+](=O)[O-])N1C2CCC1CC(Cc1ccc(F)cc1)C2
InChIInChI=1S/C22H22ClFN2O4/c23-16-3-8-21(20(12-16)26(28)29)30-13-22(27)25-18-6-7-19(25)11-15(10-18)9-14-1-4-17(24)5-2-14/h1-5,8,12,15,18-19H,6-7,9-11,13H2
InChIKeyIBRHLIGTIIDPBR-UHFFFAOYSA-N
MW432.88 g/mol
LogP4.78
Rot. Bonds6

About 2-(4-chloro-2-nitrophenoxy)-1-[3-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-8-yl]ethanone

2-(4-chloro-2-nitrophenoxy)-1-[3-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-8-yl]ethanone (PubChem CID 59908738) has the molecular formula C22H22ClFN2O4 and a molecular weight of 432.88 g/mol. Its IUPAC name is 2-(4-chloro-2-nitrophenoxy)-1-[3-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-8-yl]ethanone.

Molecular Properties

Compound Name2-(4-chloro-2-nitrophenoxy)-1-[3-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-8-yl]ethanone
PubChem CID59908738
Molecular FormulaC22H22ClFN2O4
Molecular Weight432.88 g/mol
Exact Mass432.13
IUPAC Name2-(4-chloro-2-nitrophenoxy)-1-[3-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-8-yl]ethanone
SMILESO=C(COc1ccc(Cl)cc1[N+](=O)[O-])N1C2CCC1CC(Cc1ccc(F)cc1)C2
InChIInChI=1S/C22H22ClFN2O4/c23-16-3-8-21(20(12-16)26(28)29)30-13-22(27)25-18-6-7-19(25)11-15(10-18)9-14-1-4-17(24)5-2-14/h1-5,8,12,15,18-19H,6-7,9-11,13H2
InChIKeyIBRHLIGTIIDPBR-UHFFFAOYSA-N
XLogP4.78
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.88
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-nitrophenoxy)-1-[3-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-8-yl]ethanone?
The IUPAC name of 2-(4-chloro-2-nitrophenoxy)-1-[3-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-8-yl]ethanone (CID 59908738) is 2-(4-chloro-2-nitrophenoxy)-1-[3-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-8-yl]ethanone.
What is the SMILES notation for 2-(4-chloro-2-nitrophenoxy)-1-[3-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-8-yl]ethanone?
The canonical SMILES for 2-(4-chloro-2-nitrophenoxy)-1-[3-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-8-yl]ethanone is O=C(COc1ccc(Cl)cc1[N+](=O)[O-])N1C2CCC1CC(Cc1ccc(F)cc1)C2.
What is the InChIKey of 2-(4-chloro-2-nitrophenoxy)-1-[3-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-8-yl]ethanone?
The InChIKey is IBRHLIGTIIDPBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN2O4/c23-16-3-8-21(20(12-16)26(28)29)30-13-22(27)25-18-6-7-19(25)11-15(10-18)9-14-1-4-17(24)5-2-14/h1-5,8,12,15,18-19H,6-7,9-11,13H2.
What are the key properties of 2-(4-chloro-2-nitrophenoxy)-1-[3-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-8-yl]ethanone?
2-(4-chloro-2-nitrophenoxy)-1-[3-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-8-yl]ethanone has a molecular weight of 432.88 g/mol, XLogP of 4.78, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-nitrophenoxy)-1-[3-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-8-yl]ethanone is sourced from PubChem (CID 59908738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).