4-[2-[5-bromo-6-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]-3-pyridinyl]ethenyl]-N-methylaniline

C20H24BrFN2O3 — CID 91048351

IUPAC4-[2-[5-bromo-6-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]-3-pyridinyl]ethenyl]-N-methylaniline
SMILESCNc1ccc(C=Cc2cnc(OCCOCCOCCF)c(Br)c2)cc1
InChIInChI=1S/C20H24BrFN2O3/c1-23-18-6-4-16(5-7-18)2-3-17-14-19(21)20(24-15-17)27-13-12-26-11-10-25-9-8-22/h2-7,14-15,23H,8-13H2,1H3
InChIKeyBVYDHFIWSSIQNH-UHFFFAOYSA-N
MW439.33 g/mol
LogP4.44
Rot. Bonds12

About 4-[2-[5-bromo-6-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]-3-pyridinyl]ethenyl]-N-methylaniline

4-[2-[5-bromo-6-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]-3-pyridinyl]ethenyl]-N-methylaniline (PubChem CID 91048351) has the molecular formula C20H24BrFN2O3 and a molecular weight of 439.33 g/mol. Its IUPAC name is 4-[2-[5-bromo-6-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]-3-pyridinyl]ethenyl]-N-methylaniline.

Molecular Properties

Compound Name4-[2-[5-bromo-6-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]-3-pyridinyl]ethenyl]-N-methylaniline
PubChem CID91048351
Molecular FormulaC20H24BrFN2O3
Molecular Weight439.33 g/mol
Exact Mass438.10
IUPAC Name4-[2-[5-bromo-6-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]-3-pyridinyl]ethenyl]-N-methylaniline
SMILESCNc1ccc(C=Cc2cnc(OCCOCCOCCF)c(Br)c2)cc1
InChIInChI=1S/C20H24BrFN2O3/c1-23-18-6-4-16(5-7-18)2-3-17-14-19(21)20(24-15-17)27-13-12-26-11-10-25-9-8-22/h2-7,14-15,23H,8-13H2,1H3
InChIKeyBVYDHFIWSSIQNH-UHFFFAOYSA-N
XLogP4.44
TPSA52.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.33
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[5-bromo-6-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]-3-pyridinyl]ethenyl]-N-methylaniline?
The IUPAC name of 4-[2-[5-bromo-6-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]-3-pyridinyl]ethenyl]-N-methylaniline (CID 91048351) is 4-[2-[5-bromo-6-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]-3-pyridinyl]ethenyl]-N-methylaniline.
What is the SMILES notation for 4-[2-[5-bromo-6-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]-3-pyridinyl]ethenyl]-N-methylaniline?
The canonical SMILES for 4-[2-[5-bromo-6-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]-3-pyridinyl]ethenyl]-N-methylaniline is CNc1ccc(C=Cc2cnc(OCCOCCOCCF)c(Br)c2)cc1.
What is the InChIKey of 4-[2-[5-bromo-6-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]-3-pyridinyl]ethenyl]-N-methylaniline?
The InChIKey is BVYDHFIWSSIQNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrFN2O3/c1-23-18-6-4-16(5-7-18)2-3-17-14-19(21)20(24-15-17)27-13-12-26-11-10-25-9-8-22/h2-7,14-15,23H,8-13H2,1H3.
What are the key properties of 4-[2-[5-bromo-6-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]-3-pyridinyl]ethenyl]-N-methylaniline?
4-[2-[5-bromo-6-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]-3-pyridinyl]ethenyl]-N-methylaniline has a molecular weight of 439.33 g/mol, XLogP of 4.44, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[5-bromo-6-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]-3-pyridinyl]ethenyl]-N-methylaniline is sourced from PubChem (CID 91048351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).