5-chloro-N-[(4,5-dibromofuran-2-yl)methyl]-2-ethoxyaniline

C13H12Br2ClNO2 — CID 63450941

IUPAC5-chloro-N-[(4,5-dibromofuran-2-yl)methyl]-2-ethoxyaniline
SMILESCCOc1ccc(Cl)cc1NCc1cc(Br)c(Br)o1
InChIInChI=1S/C13H12Br2ClNO2/c1-2-18-12-4-3-8(16)5-11(12)17-7-9-6-10(14)13(15)19-9/h3-6,17H,2,7H2,1H3
InChIKeyNPWMIZNKJUFRSV-UHFFFAOYSA-N
MW409.51 g/mol
LogP5.47
Rot. Bonds5

About 5-chloro-N-[(4,5-dibromofuran-2-yl)methyl]-2-ethoxyaniline

5-chloro-N-[(4,5-dibromofuran-2-yl)methyl]-2-ethoxyaniline (PubChem CID 63450941) has the molecular formula C13H12Br2ClNO2 and a molecular weight of 409.51 g/mol. Its IUPAC name is 5-chloro-N-[(4,5-dibromofuran-2-yl)methyl]-2-ethoxyaniline.

Molecular Properties

Compound Name5-chloro-N-[(4,5-dibromofuran-2-yl)methyl]-2-ethoxyaniline
PubChem CID63450941
Molecular FormulaC13H12Br2ClNO2
Molecular Weight409.51 g/mol
Exact Mass406.89
IUPAC Name5-chloro-N-[(4,5-dibromofuran-2-yl)methyl]-2-ethoxyaniline
SMILESCCOc1ccc(Cl)cc1NCc1cc(Br)c(Br)o1
InChIInChI=1S/C13H12Br2ClNO2/c1-2-18-12-4-3-8(16)5-11(12)17-7-9-6-10(14)13(15)19-9/h3-6,17H,2,7H2,1H3
InChIKeyNPWMIZNKJUFRSV-UHFFFAOYSA-N
XLogP5.47
TPSA34.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.51
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-chloro-N-[(4,5-dibromofuran-2-yl)methyl]-2-fluoroaniline
CID 63423425
5-chloro-N-[(5-chloro-2-fluorophenyl)methyl]-2-ethoxyaniline
CID 114842110
N-[(4-bromo-2-fluorophenyl)methyl]-5-chloro-2-ethoxyaniline
CID 63450944
2-[(5-chloro-2-ethoxyanilino)methyl]phenol
CID 54865428
4-chloro-N-[(4,5-dibromofuran-2-yl)methyl]aniline
CID 62086062
5-chloro-N-[(5-methylfuran-2-yl)methyl]-2-propoxyaniline
CID 54864869
2-bromo-5-chloro-N-[(3,5-dibromo-4-ethoxyphenyl)methyl]aniline
CID 81268819
5-chloro-N-[(3-chloro-4-methylphenyl)methyl]-2-ethoxyaniline
CID 106816634
5-chloro-N-[(5-iodofuran-2-yl)methyl]-2-propoxyaniline
CID 63453193
5-chloro-2-ethoxy-N-[(1-methylpyrrol-2-yl)methyl]aniline
CID 62132956
5-chloro-2-ethoxy-N-[(3-fluorophenyl)methyl]aniline
CID 54865430
3-[(5-chloro-2-ethoxyanilino)methyl]phenol
CID 54865545

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(4,5-dibromofuran-2-yl)methyl]-2-ethoxyaniline?
The IUPAC name of 5-chloro-N-[(4,5-dibromofuran-2-yl)methyl]-2-ethoxyaniline (CID 63450941) is 5-chloro-N-[(4,5-dibromofuran-2-yl)methyl]-2-ethoxyaniline.
What is the SMILES notation for 5-chloro-N-[(4,5-dibromofuran-2-yl)methyl]-2-ethoxyaniline?
The canonical SMILES for 5-chloro-N-[(4,5-dibromofuran-2-yl)methyl]-2-ethoxyaniline is CCOc1ccc(Cl)cc1NCc1cc(Br)c(Br)o1.
What is the InChIKey of 5-chloro-N-[(4,5-dibromofuran-2-yl)methyl]-2-ethoxyaniline?
The InChIKey is NPWMIZNKJUFRSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Br2ClNO2/c1-2-18-12-4-3-8(16)5-11(12)17-7-9-6-10(14)13(15)19-9/h3-6,17H,2,7H2,1H3.
What are the key properties of 5-chloro-N-[(4,5-dibromofuran-2-yl)methyl]-2-ethoxyaniline?
5-chloro-N-[(4,5-dibromofuran-2-yl)methyl]-2-ethoxyaniline has a molecular weight of 409.51 g/mol, XLogP of 5.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(4,5-dibromofuran-2-yl)methyl]-2-ethoxyaniline is sourced from PubChem (CID 63450941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).