1-bromo-4-ethynyl-2-fluorobenzene

C8H4BrF — CID 18952818

IUPAC1-bromo-4-ethynyl-2-fluorobenzene
SMILESC#Cc1ccc(Br)c(F)c1
InChIInChI=1S/C8H4BrF/c1-2-6-3-4-7(9)8(10)5-6/h1,3-5H
InChIKeyQOHNCCMVGZDALY-UHFFFAOYSA-N
MW199.02 g/mol
LogP2.57
Rot. Bonds

About 1-bromo-4-ethynyl-2-fluorobenzene

1-bromo-4-ethynyl-2-fluorobenzene (PubChem CID 18952818) has the molecular formula C8H4BrF and a molecular weight of 199.02 g/mol. Its IUPAC name is 1-bromo-4-ethynyl-2-fluorobenzene.

Molecular Properties

Compound Name1-bromo-4-ethynyl-2-fluorobenzene
PubChem CID18952818
Molecular FormulaC8H4BrF
Molecular Weight199.02 g/mol
Exact Mass197.95
IUPAC Name1-bromo-4-ethynyl-2-fluorobenzene
SMILESC#Cc1ccc(Br)c(F)c1
InChIInChI=1S/C8H4BrF/c1-2-6-3-4-7(9)8(10)5-6/h1,3-5H
InChIKeyQOHNCCMVGZDALY-UHFFFAOYSA-N
XLogP2.57
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.02
LogP ≤ 52.57
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-4-ethynyl-2-fluorobenzene?
The IUPAC name of 1-bromo-4-ethynyl-2-fluorobenzene (CID 18952818) is 1-bromo-4-ethynyl-2-fluorobenzene.
What is the SMILES notation for 1-bromo-4-ethynyl-2-fluorobenzene?
The canonical SMILES for 1-bromo-4-ethynyl-2-fluorobenzene is C#Cc1ccc(Br)c(F)c1.
What is the InChIKey of 1-bromo-4-ethynyl-2-fluorobenzene?
The InChIKey is QOHNCCMVGZDALY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrF/c1-2-6-3-4-7(9)8(10)5-6/h1,3-5H.
What are the key properties of 1-bromo-4-ethynyl-2-fluorobenzene?
1-bromo-4-ethynyl-2-fluorobenzene has a molecular weight of 199.02 g/mol, XLogP of 2.57, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-ethynyl-2-fluorobenzene is sourced from PubChem (CID 18952818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).