5-bromo-4-fluoro-2-methoxyaniline

C7H7BrFNO — CID 53418433

IUPAC5-bromo-4-fluoro-2-methoxyaniline
SMILESCOc1cc(F)c(Br)cc1N
InChIInChI=1S/C7H7BrFNO/c1-11-7-3-5(9)4(8)2-6(7)10/h2-3H,10H2,1H3
InChIKeyYAGABDLQAULCFZ-UHFFFAOYSA-N
MW220.04 g/mol
LogP2.18
Rot. Bonds1

About 5-bromo-4-fluoro-2-methoxyaniline

5-bromo-4-fluoro-2-methoxyaniline (PubChem CID 53418433) has the molecular formula C7H7BrFNO and a molecular weight of 220.04 g/mol. Its IUPAC name is 5-bromo-4-fluoro-2-methoxyaniline.

Molecular Properties

Compound Name5-bromo-4-fluoro-2-methoxyaniline
PubChem CID53418433
Molecular FormulaC7H7BrFNO
Molecular Weight220.04 g/mol
Exact Mass218.97
IUPAC Name5-bromo-4-fluoro-2-methoxyaniline
SMILESCOc1cc(F)c(Br)cc1N
InChIInChI=1S/C7H7BrFNO/c1-11-7-3-5(9)4(8)2-6(7)10/h2-3H,10H2,1H3
InChIKeyYAGABDLQAULCFZ-UHFFFAOYSA-N
XLogP2.18
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.04
LogP ≤ 52.18
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 5-bromo-4-fluoro-2-methoxyaniline?
The IUPAC name of 5-bromo-4-fluoro-2-methoxyaniline (CID 53418433) is 5-bromo-4-fluoro-2-methoxyaniline.
What is the SMILES notation for 5-bromo-4-fluoro-2-methoxyaniline?
The canonical SMILES for 5-bromo-4-fluoro-2-methoxyaniline is COc1cc(F)c(Br)cc1N.
What is the InChIKey of 5-bromo-4-fluoro-2-methoxyaniline?
The InChIKey is YAGABDLQAULCFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrFNO/c1-11-7-3-5(9)4(8)2-6(7)10/h2-3H,10H2,1H3.
What are the key properties of 5-bromo-4-fluoro-2-methoxyaniline?
5-bromo-4-fluoro-2-methoxyaniline has a molecular weight of 220.04 g/mol, XLogP of 2.18, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-fluoro-2-methoxyaniline is sourced from PubChem (CID 53418433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).