N-(4-bromo-2-methoxyphenoxy)-3-fluoroaniline

C13H11BrFNO2 — CID 141196313

IUPACN-(4-bromo-2-methoxyphenoxy)-3-fluoroaniline
SMILESCOc1cc(Br)ccc1ONc1cccc(F)c1
InChIInChI=1S/C13H11BrFNO2/c1-17-13-7-9(14)5-6-12(13)18-16-11-4-2-3-10(15)8-11/h2-8,16H,1H3
InChIKeyIRQGPSGMAGFCJJ-UHFFFAOYSA-N
MW312.14 g/mol
LogP4.00
Rot. Bonds4

About N-(4-bromo-2-methoxyphenoxy)-3-fluoroaniline

N-(4-bromo-2-methoxyphenoxy)-3-fluoroaniline (PubChem CID 141196313) has the molecular formula C13H11BrFNO2 and a molecular weight of 312.14 g/mol. Its IUPAC name is N-(4-bromo-2-methoxyphenoxy)-3-fluoroaniline.

Molecular Properties

Compound NameN-(4-bromo-2-methoxyphenoxy)-3-fluoroaniline
PubChem CID141196313
Molecular FormulaC13H11BrFNO2
Molecular Weight312.14 g/mol
Exact Mass311.00
IUPAC NameN-(4-bromo-2-methoxyphenoxy)-3-fluoroaniline
SMILESCOc1cc(Br)ccc1ONc1cccc(F)c1
InChIInChI=1S/C13H11BrFNO2/c1-17-13-7-9(14)5-6-12(13)18-16-11-4-2-3-10(15)8-11/h2-8,16H,1H3
InChIKeyIRQGPSGMAGFCJJ-UHFFFAOYSA-N
XLogP4.00
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.14
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-methoxyphenoxy)-3-fluoroaniline?
The IUPAC name of N-(4-bromo-2-methoxyphenoxy)-3-fluoroaniline (CID 141196313) is N-(4-bromo-2-methoxyphenoxy)-3-fluoroaniline.
What is the SMILES notation for N-(4-bromo-2-methoxyphenoxy)-3-fluoroaniline?
The canonical SMILES for N-(4-bromo-2-methoxyphenoxy)-3-fluoroaniline is COc1cc(Br)ccc1ONc1cccc(F)c1.
What is the InChIKey of N-(4-bromo-2-methoxyphenoxy)-3-fluoroaniline?
The InChIKey is IRQGPSGMAGFCJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrFNO2/c1-17-13-7-9(14)5-6-12(13)18-16-11-4-2-3-10(15)8-11/h2-8,16H,1H3.
What are the key properties of N-(4-bromo-2-methoxyphenoxy)-3-fluoroaniline?
N-(4-bromo-2-methoxyphenoxy)-3-fluoroaniline has a molecular weight of 312.14 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-methoxyphenoxy)-3-fluoroaniline is sourced from PubChem (CID 141196313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).