3-(2,5-dibromo-4-methoxyphenoxy)-5-fluoroaniline

C13H10Br2FNO2 — CID 80752207

IUPAC3-(2,5-dibromo-4-methoxyphenoxy)-5-fluoroaniline
SMILESCOc1cc(Br)c(Oc2cc(N)cc(F)c2)cc1Br
InChIInChI=1S/C13H10Br2FNO2/c1-18-12-5-11(15)13(6-10(12)14)19-9-3-7(16)2-8(17)4-9/h2-6H,17H2,1H3
InChIKeyWTLBCPQPRGHSSH-UHFFFAOYSA-N
MW391.03 g/mol
LogP4.73
Rot. Bonds3

About 3-(2,5-dibromo-4-methoxyphenoxy)-5-fluoroaniline

3-(2,5-dibromo-4-methoxyphenoxy)-5-fluoroaniline (PubChem CID 80752207) has the molecular formula C13H10Br2FNO2 and a molecular weight of 391.03 g/mol. Its IUPAC name is 3-(2,5-dibromo-4-methoxyphenoxy)-5-fluoroaniline.

Molecular Properties

Compound Name3-(2,5-dibromo-4-methoxyphenoxy)-5-fluoroaniline
PubChem CID80752207
Molecular FormulaC13H10Br2FNO2
Molecular Weight391.03 g/mol
Exact Mass388.91
IUPAC Name3-(2,5-dibromo-4-methoxyphenoxy)-5-fluoroaniline
SMILESCOc1cc(Br)c(Oc2cc(N)cc(F)c2)cc1Br
InChIInChI=1S/C13H10Br2FNO2/c1-18-12-5-11(15)13(6-10(12)14)19-9-3-7(16)2-8(17)4-9/h2-6H,17H2,1H3
InChIKeyWTLBCPQPRGHSSH-UHFFFAOYSA-N
XLogP4.73
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.03
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dibromo-4-methoxyphenoxy)-5-fluoroaniline?
The IUPAC name of 3-(2,5-dibromo-4-methoxyphenoxy)-5-fluoroaniline (CID 80752207) is 3-(2,5-dibromo-4-methoxyphenoxy)-5-fluoroaniline.
What is the SMILES notation for 3-(2,5-dibromo-4-methoxyphenoxy)-5-fluoroaniline?
The canonical SMILES for 3-(2,5-dibromo-4-methoxyphenoxy)-5-fluoroaniline is COc1cc(Br)c(Oc2cc(N)cc(F)c2)cc1Br.
What is the InChIKey of 3-(2,5-dibromo-4-methoxyphenoxy)-5-fluoroaniline?
The InChIKey is WTLBCPQPRGHSSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Br2FNO2/c1-18-12-5-11(15)13(6-10(12)14)19-9-3-7(16)2-8(17)4-9/h2-6H,17H2,1H3.
What are the key properties of 3-(2,5-dibromo-4-methoxyphenoxy)-5-fluoroaniline?
3-(2,5-dibromo-4-methoxyphenoxy)-5-fluoroaniline has a molecular weight of 391.03 g/mol, XLogP of 4.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dibromo-4-methoxyphenoxy)-5-fluoroaniline is sourced from PubChem (CID 80752207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).