3-(5-bromo-2-fluorophenoxy)aniline

C12H9BrFNO — CID 23506022

IUPAC3-(5-bromo-2-fluorophenoxy)aniline
SMILESNc1cccc(Oc2cc(Br)ccc2F)c1
InChIInChI=1S/C12H9BrFNO/c13-8-4-5-11(14)12(6-8)16-10-3-1-2-9(15)7-10/h1-7H,15H2
InChIKeyABNXHGXUYKGCBQ-UHFFFAOYSA-N
MW282.11 g/mol
LogP3.96
Rot. Bonds2

About 3-(5-bromo-2-fluorophenoxy)aniline

3-(5-bromo-2-fluorophenoxy)aniline (PubChem CID 23506022) has the molecular formula C12H9BrFNO and a molecular weight of 282.11 g/mol. Its IUPAC name is 3-(5-bromo-2-fluorophenoxy)aniline.

Molecular Properties

Compound Name3-(5-bromo-2-fluorophenoxy)aniline
PubChem CID23506022
Molecular FormulaC12H9BrFNO
Molecular Weight282.11 g/mol
Exact Mass280.99
IUPAC Name3-(5-bromo-2-fluorophenoxy)aniline
SMILESNc1cccc(Oc2cc(Br)ccc2F)c1
InChIInChI=1S/C12H9BrFNO/c13-8-4-5-11(14)12(6-8)16-10-3-1-2-9(15)7-10/h1-7H,15H2
InChIKeyABNXHGXUYKGCBQ-UHFFFAOYSA-N
XLogP3.96
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.11
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(5-bromo-2-fluorophenoxy)aniline?
The IUPAC name of 3-(5-bromo-2-fluorophenoxy)aniline (CID 23506022) is 3-(5-bromo-2-fluorophenoxy)aniline.
What is the SMILES notation for 3-(5-bromo-2-fluorophenoxy)aniline?
The canonical SMILES for 3-(5-bromo-2-fluorophenoxy)aniline is Nc1cccc(Oc2cc(Br)ccc2F)c1.
What is the InChIKey of 3-(5-bromo-2-fluorophenoxy)aniline?
The InChIKey is ABNXHGXUYKGCBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrFNO/c13-8-4-5-11(14)12(6-8)16-10-3-1-2-9(15)7-10/h1-7H,15H2.
What are the key properties of 3-(5-bromo-2-fluorophenoxy)aniline?
3-(5-bromo-2-fluorophenoxy)aniline has a molecular weight of 282.11 g/mol, XLogP of 3.96, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2-fluorophenoxy)aniline is sourced from PubChem (CID 23506022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).