2-[2-[3-[2-(3-bromophenyl)ethynyl]-6-fluoroquinoxalin-2-yl]oxyethoxy]-N,N-dimethylethanamine

C22H21BrFN3O2 — CID 178180010

IUPAC2-[2-[3-[2-(3-bromophenyl)ethynyl]-6-fluoroquinoxalin-2-yl]oxyethoxy]-N,N-dimethylethanamine
SMILESCN(C)CCOCCOc1nc2ccc(F)cc2nc1C#Cc1cccc(Br)c1
InChIInChI=1S/C22H21BrFN3O2/c1-27(2)10-11-28-12-13-29-22-20(8-6-16-4-3-5-17(23)14-16)25-21-15-18(24)7-9-19(21)26-22/h3-5,7,9,14-15H,10-13H2,1-2H3
InChIKeyKVNSLHSRLBBEEG-UHFFFAOYSA-N
MW458.33 g/mol
LogP3.89
Rot. Bonds7

About 2-[2-[3-[2-(3-bromophenyl)ethynyl]-6-fluoroquinoxalin-2-yl]oxyethoxy]-N,N-dimethylethanamine

2-[2-[3-[2-(3-bromophenyl)ethynyl]-6-fluoroquinoxalin-2-yl]oxyethoxy]-N,N-dimethylethanamine (PubChem CID 178180010) has the molecular formula C22H21BrFN3O2 and a molecular weight of 458.33 g/mol. Its IUPAC name is 2-[2-[3-[2-(3-bromophenyl)ethynyl]-6-fluoroquinoxalin-2-yl]oxyethoxy]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[2-[3-[2-(3-bromophenyl)ethynyl]-6-fluoroquinoxalin-2-yl]oxyethoxy]-N,N-dimethylethanamine
PubChem CID178180010
Molecular FormulaC22H21BrFN3O2
Molecular Weight458.33 g/mol
Exact Mass457.08
IUPAC Name2-[2-[3-[2-(3-bromophenyl)ethynyl]-6-fluoroquinoxalin-2-yl]oxyethoxy]-N,N-dimethylethanamine
SMILESCN(C)CCOCCOc1nc2ccc(F)cc2nc1C#Cc1cccc(Br)c1
InChIInChI=1S/C22H21BrFN3O2/c1-27(2)10-11-28-12-13-29-22-20(8-6-16-4-3-5-17(23)14-16)25-21-15-18(24)7-9-19(21)26-22/h3-5,7,9,14-15H,10-13H2,1-2H3
InChIKeyKVNSLHSRLBBEEG-UHFFFAOYSA-N
XLogP3.89
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.33
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[2-(3-bromophenyl)ethynyl]-6-fluoroquinoxalin-2-yl]oxyethoxy]-N,N-dimethylethanamine?
The IUPAC name of 2-[2-[3-[2-(3-bromophenyl)ethynyl]-6-fluoroquinoxalin-2-yl]oxyethoxy]-N,N-dimethylethanamine (CID 178180010) is 2-[2-[3-[2-(3-bromophenyl)ethynyl]-6-fluoroquinoxalin-2-yl]oxyethoxy]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[2-[3-[2-(3-bromophenyl)ethynyl]-6-fluoroquinoxalin-2-yl]oxyethoxy]-N,N-dimethylethanamine?
The canonical SMILES for 2-[2-[3-[2-(3-bromophenyl)ethynyl]-6-fluoroquinoxalin-2-yl]oxyethoxy]-N,N-dimethylethanamine is CN(C)CCOCCOc1nc2ccc(F)cc2nc1C#Cc1cccc(Br)c1.
What is the InChIKey of 2-[2-[3-[2-(3-bromophenyl)ethynyl]-6-fluoroquinoxalin-2-yl]oxyethoxy]-N,N-dimethylethanamine?
The InChIKey is KVNSLHSRLBBEEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrFN3O2/c1-27(2)10-11-28-12-13-29-22-20(8-6-16-4-3-5-17(23)14-16)25-21-15-18(24)7-9-19(21)26-22/h3-5,7,9,14-15H,10-13H2,1-2H3.
What are the key properties of 2-[2-[3-[2-(3-bromophenyl)ethynyl]-6-fluoroquinoxalin-2-yl]oxyethoxy]-N,N-dimethylethanamine?
2-[2-[3-[2-(3-bromophenyl)ethynyl]-6-fluoroquinoxalin-2-yl]oxyethoxy]-N,N-dimethylethanamine has a molecular weight of 458.33 g/mol, XLogP of 3.89, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[2-(3-bromophenyl)ethynyl]-6-fluoroquinoxalin-2-yl]oxyethoxy]-N,N-dimethylethanamine is sourced from PubChem (CID 178180010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).