1,5-dibromo-2-(4-bromobut-1-ynyl)-3-fluorobenzene

C10H6Br3F — CID 170467176

IUPAC1,5-dibromo-2-(4-bromobut-1-ynyl)-3-fluorobenzene
SMILESFc1cc(Br)cc(Br)c1C#CCCBr
InChIInChI=1S/C10H6Br3F/c11-4-2-1-3-8-9(13)5-7(12)6-10(8)14/h5-6H,2,4H2
InChIKeyZZFYKHZWJDCJKV-UHFFFAOYSA-N
MW384.87 g/mol
LogP4.49
Rot. Bonds1

About 1,5-dibromo-2-(4-bromobut-1-ynyl)-3-fluorobenzene

1,5-dibromo-2-(4-bromobut-1-ynyl)-3-fluorobenzene (PubChem CID 170467176) has the molecular formula C10H6Br3F and a molecular weight of 384.87 g/mol. Its IUPAC name is 1,5-dibromo-2-(4-bromobut-1-ynyl)-3-fluorobenzene.

Molecular Properties

Compound Name1,5-dibromo-2-(4-bromobut-1-ynyl)-3-fluorobenzene
PubChem CID170467176
Molecular FormulaC10H6Br3F
Molecular Weight384.87 g/mol
Exact Mass381.80
IUPAC Name1,5-dibromo-2-(4-bromobut-1-ynyl)-3-fluorobenzene
SMILESFc1cc(Br)cc(Br)c1C#CCCBr
InChIInChI=1S/C10H6Br3F/c11-4-2-1-3-8-9(13)5-7(12)6-10(8)14/h5-6H,2,4H2
InChIKeyZZFYKHZWJDCJKV-UHFFFAOYSA-N
XLogP4.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.87
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,5-dibromo-2-(4-bromobut-1-ynyl)-3-fluorobenzene?
The IUPAC name of 1,5-dibromo-2-(4-bromobut-1-ynyl)-3-fluorobenzene (CID 170467176) is 1,5-dibromo-2-(4-bromobut-1-ynyl)-3-fluorobenzene.
What is the SMILES notation for 1,5-dibromo-2-(4-bromobut-1-ynyl)-3-fluorobenzene?
The canonical SMILES for 1,5-dibromo-2-(4-bromobut-1-ynyl)-3-fluorobenzene is Fc1cc(Br)cc(Br)c1C#CCCBr.
What is the InChIKey of 1,5-dibromo-2-(4-bromobut-1-ynyl)-3-fluorobenzene?
The InChIKey is ZZFYKHZWJDCJKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6Br3F/c11-4-2-1-3-8-9(13)5-7(12)6-10(8)14/h5-6H,2,4H2.
What are the key properties of 1,5-dibromo-2-(4-bromobut-1-ynyl)-3-fluorobenzene?
1,5-dibromo-2-(4-bromobut-1-ynyl)-3-fluorobenzene has a molecular weight of 384.87 g/mol, XLogP of 4.49, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dibromo-2-(4-bromobut-1-ynyl)-3-fluorobenzene is sourced from PubChem (CID 170467176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).