5-bromo-2-fluoro-3-iodo-4-methoxyaniline

C7H6BrFINO — CID 118609335

IUPAC5-bromo-2-fluoro-3-iodo-4-methoxyaniline
SMILESCOc1c(Br)cc(N)c(F)c1I
InChIInChI=1S/C7H6BrFINO/c1-12-7-3(8)2-4(11)5(9)6(7)10/h2H,11H2,1H3
InChIKeyCBBIQYFOKKEZKQ-UHFFFAOYSA-N
MW345.94 g/mol
LogP2.78
Rot. Bonds1

About 5-bromo-2-fluoro-3-iodo-4-methoxyaniline

5-bromo-2-fluoro-3-iodo-4-methoxyaniline (PubChem CID 118609335) has the molecular formula C7H6BrFINO and a molecular weight of 345.94 g/mol. Its IUPAC name is 5-bromo-2-fluoro-3-iodo-4-methoxyaniline.

Molecular Properties

Compound Name5-bromo-2-fluoro-3-iodo-4-methoxyaniline
PubChem CID118609335
Molecular FormulaC7H6BrFINO
Molecular Weight345.94 g/mol
Exact Mass344.87
IUPAC Name5-bromo-2-fluoro-3-iodo-4-methoxyaniline
SMILESCOc1c(Br)cc(N)c(F)c1I
InChIInChI=1S/C7H6BrFINO/c1-12-7-3(8)2-4(11)5(9)6(7)10/h2H,11H2,1H3
InChIKeyCBBIQYFOKKEZKQ-UHFFFAOYSA-N
XLogP2.78
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.94
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-fluoro-3-iodo-4-methoxyaniline?
The IUPAC name of 5-bromo-2-fluoro-3-iodo-4-methoxyaniline (CID 118609335) is 5-bromo-2-fluoro-3-iodo-4-methoxyaniline.
What is the SMILES notation for 5-bromo-2-fluoro-3-iodo-4-methoxyaniline?
The canonical SMILES for 5-bromo-2-fluoro-3-iodo-4-methoxyaniline is COc1c(Br)cc(N)c(F)c1I.
What is the InChIKey of 5-bromo-2-fluoro-3-iodo-4-methoxyaniline?
The InChIKey is CBBIQYFOKKEZKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrFINO/c1-12-7-3(8)2-4(11)5(9)6(7)10/h2H,11H2,1H3.
What are the key properties of 5-bromo-2-fluoro-3-iodo-4-methoxyaniline?
5-bromo-2-fluoro-3-iodo-4-methoxyaniline has a molecular weight of 345.94 g/mol, XLogP of 2.78, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-fluoro-3-iodo-4-methoxyaniline is sourced from PubChem (CID 118609335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).