1-bromo-3-(4-fluorobut-1-ynyl)benzene

C10H8BrF — CID 57435876

IUPAC1-bromo-3-(4-fluorobut-1-ynyl)benzene
SMILESFCCC#Cc1cccc(Br)c1
InChIInChI=1S/C10H8BrF/c11-10-6-3-5-9(8-10)4-1-2-7-12/h3,5-6,8H,2,7H2
InChIKeyOTDZJFAAVFAZJH-UHFFFAOYSA-N
MW227.08 g/mol
LogP3.16
Rot. Bonds1

About 1-bromo-3-(4-fluorobut-1-ynyl)benzene

1-bromo-3-(4-fluorobut-1-ynyl)benzene (PubChem CID 57435876) has the molecular formula C10H8BrF and a molecular weight of 227.08 g/mol. Its IUPAC name is 1-bromo-3-(4-fluorobut-1-ynyl)benzene.

Molecular Properties

Compound Name1-bromo-3-(4-fluorobut-1-ynyl)benzene
PubChem CID57435876
Molecular FormulaC10H8BrF
Molecular Weight227.08 g/mol
Exact Mass225.98
IUPAC Name1-bromo-3-(4-fluorobut-1-ynyl)benzene
SMILESFCCC#Cc1cccc(Br)c1
InChIInChI=1S/C10H8BrF/c11-10-6-3-5-9(8-10)4-1-2-7-12/h3,5-6,8H,2,7H2
InChIKeyOTDZJFAAVFAZJH-UHFFFAOYSA-N
XLogP3.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.08
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(4-fluorobut-1-ynyl)benzene?
The IUPAC name of 1-bromo-3-(4-fluorobut-1-ynyl)benzene (CID 57435876) is 1-bromo-3-(4-fluorobut-1-ynyl)benzene.
What is the SMILES notation for 1-bromo-3-(4-fluorobut-1-ynyl)benzene?
The canonical SMILES for 1-bromo-3-(4-fluorobut-1-ynyl)benzene is FCCC#Cc1cccc(Br)c1.
What is the InChIKey of 1-bromo-3-(4-fluorobut-1-ynyl)benzene?
The InChIKey is OTDZJFAAVFAZJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrF/c11-10-6-3-5-9(8-10)4-1-2-7-12/h3,5-6,8H,2,7H2.
What are the key properties of 1-bromo-3-(4-fluorobut-1-ynyl)benzene?
1-bromo-3-(4-fluorobut-1-ynyl)benzene has a molecular weight of 227.08 g/mol, XLogP of 3.16, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(4-fluorobut-1-ynyl)benzene is sourced from PubChem (CID 57435876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).