5-chloro-2-(2,5-dibromo-4-methoxyphenoxy)-4-fluoroaniline

C13H9Br2ClFNO2 — CID 79416403

IUPAC5-chloro-2-(2,5-dibromo-4-methoxyphenoxy)-4-fluoroaniline
SMILESCOc1cc(Br)c(Oc2cc(F)c(Cl)cc2N)cc1Br
InChIInChI=1S/C13H9Br2ClFNO2/c1-19-11-2-7(15)12(3-6(11)14)20-13-5-9(17)8(16)4-10(13)18/h2-5H,18H2,1H3
InChIKeyCIUXUGVENJILLO-UHFFFAOYSA-N
MW425.48 g/mol
LogP5.39
Rot. Bonds3

About 5-chloro-2-(2,5-dibromo-4-methoxyphenoxy)-4-fluoroaniline

5-chloro-2-(2,5-dibromo-4-methoxyphenoxy)-4-fluoroaniline (PubChem CID 79416403) has the molecular formula C13H9Br2ClFNO2 and a molecular weight of 425.48 g/mol. Its IUPAC name is 5-chloro-2-(2,5-dibromo-4-methoxyphenoxy)-4-fluoroaniline.

Molecular Properties

Compound Name5-chloro-2-(2,5-dibromo-4-methoxyphenoxy)-4-fluoroaniline
PubChem CID79416403
Molecular FormulaC13H9Br2ClFNO2
Molecular Weight425.48 g/mol
Exact Mass422.87
IUPAC Name5-chloro-2-(2,5-dibromo-4-methoxyphenoxy)-4-fluoroaniline
SMILESCOc1cc(Br)c(Oc2cc(F)c(Cl)cc2N)cc1Br
InChIInChI=1S/C13H9Br2ClFNO2/c1-19-11-2-7(15)12(3-6(11)14)20-13-5-9(17)8(16)4-10(13)18/h2-5H,18H2,1H3
InChIKeyCIUXUGVENJILLO-UHFFFAOYSA-N
XLogP5.39
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.48
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-(2,5-dibromo-4-methoxyphenoxy)aniline
CID 79415483
1-bromo-4-chloro-2-fluoro-5-methoxybenzene;4-chloro-2-fluoro-5-methoxyaniline
CID 158676801
5-chloro-2-(2-chloro-4-fluorophenoxy)-4-fluoroaniline
CID 66077320
5-chloro-2-(2,3-difluorophenoxy)-4-fluoroaniline
CID 66077323
1,4-dibromo-2-chloro-5-methoxybenzene
CID 50997851
sodium;4-bromo-5-fluoro-2-methoxyaniline;hydride
CID 175500910
5-chloro-4-fluoro-2-phenoxyaniline
CID 66078478
5-chloro-4-fluoro-2-(2-iodophenoxy)aniline
CID 66078879
3-(2,5-dibromo-4-methoxyphenoxy)-1-methylpyrazol-4-amine
CID 103079192
5-bromo-4-chloro-2-methoxyaniline
CID 75537158
2-(2-bromo-4-methoxyphenoxy)-4-fluoro-5-iodoaniline
CID 104706508
2-(4-bromo-3-fluorophenoxy)-4-chloro-5-fluoroaniline
CID 114089163

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(2,5-dibromo-4-methoxyphenoxy)-4-fluoroaniline?
The IUPAC name of 5-chloro-2-(2,5-dibromo-4-methoxyphenoxy)-4-fluoroaniline (CID 79416403) is 5-chloro-2-(2,5-dibromo-4-methoxyphenoxy)-4-fluoroaniline.
What is the SMILES notation for 5-chloro-2-(2,5-dibromo-4-methoxyphenoxy)-4-fluoroaniline?
The canonical SMILES for 5-chloro-2-(2,5-dibromo-4-methoxyphenoxy)-4-fluoroaniline is COc1cc(Br)c(Oc2cc(F)c(Cl)cc2N)cc1Br.
What is the InChIKey of 5-chloro-2-(2,5-dibromo-4-methoxyphenoxy)-4-fluoroaniline?
The InChIKey is CIUXUGVENJILLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Br2ClFNO2/c1-19-11-2-7(15)12(3-6(11)14)20-13-5-9(17)8(16)4-10(13)18/h2-5H,18H2,1H3.
What are the key properties of 5-chloro-2-(2,5-dibromo-4-methoxyphenoxy)-4-fluoroaniline?
5-chloro-2-(2,5-dibromo-4-methoxyphenoxy)-4-fluoroaniline has a molecular weight of 425.48 g/mol, XLogP of 5.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(2,5-dibromo-4-methoxyphenoxy)-4-fluoroaniline is sourced from PubChem (CID 79416403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).