5-bromo-2-fluoro-1-iodo-3-methoxybenzene

C7H5BrFIO — CID 162421202

IUPAC5-bromo-2-fluoro-1-iodo-3-methoxybenzene
SMILESCOc1cc(Br)cc(I)c1F
InChIInChI=1S/C7H5BrFIO/c1-11-6-3-4(8)2-5(10)7(6)9/h2-3H,1H3
InChIKeyAQLYVSDBZDMXJE-UHFFFAOYSA-N
MW330.92 g/mol
LogP3.20
Rot. Bonds1

About 5-bromo-2-fluoro-1-iodo-3-methoxybenzene

5-bromo-2-fluoro-1-iodo-3-methoxybenzene (PubChem CID 162421202) has the molecular formula C7H5BrFIO and a molecular weight of 330.92 g/mol. Its IUPAC name is 5-bromo-2-fluoro-1-iodo-3-methoxybenzene.

Molecular Properties

Compound Name5-bromo-2-fluoro-1-iodo-3-methoxybenzene
PubChem CID162421202
Molecular FormulaC7H5BrFIO
Molecular Weight330.92 g/mol
Exact Mass329.86
IUPAC Name5-bromo-2-fluoro-1-iodo-3-methoxybenzene
SMILESCOc1cc(Br)cc(I)c1F
InChIInChI=1S/C7H5BrFIO/c1-11-6-3-4(8)2-5(10)7(6)9/h2-3H,1H3
InChIKeyAQLYVSDBZDMXJE-UHFFFAOYSA-N
XLogP3.20
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.92
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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-1-iodo-3-methoxybenzene?
The IUPAC name of 5-bromo-2-fluoro-1-iodo-3-methoxybenzene (CID 162421202) is 5-bromo-2-fluoro-1-iodo-3-methoxybenzene.
What is the SMILES notation for 5-bromo-2-fluoro-1-iodo-3-methoxybenzene?
The canonical SMILES for 5-bromo-2-fluoro-1-iodo-3-methoxybenzene is COc1cc(Br)cc(I)c1F.
What is the InChIKey of 5-bromo-2-fluoro-1-iodo-3-methoxybenzene?
The InChIKey is AQLYVSDBZDMXJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrFIO/c1-11-6-3-4(8)2-5(10)7(6)9/h2-3H,1H3.
What are the key properties of 5-bromo-2-fluoro-1-iodo-3-methoxybenzene?
5-bromo-2-fluoro-1-iodo-3-methoxybenzene has a molecular weight of 330.92 g/mol, XLogP of 3.20, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-fluoro-1-iodo-3-methoxybenzene is sourced from PubChem (CID 162421202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).