1-but-1-en-3-ynyl-2-fluorobenzene

C10H7F — CID 123247882

IUPAC1-but-1-en-3-ynyl-2-fluorobenzene
SMILESC#CC=Cc1ccccc1F
InChIInChI=1S/C10H7F/c1-2-3-6-9-7-4-5-8-10(9)11/h1,3-8H
InChIKeyOKGZBOZDZUDZFA-UHFFFAOYSA-N
MW146.16 g/mol
LogP2.47
Rot. Bonds1

About 1-but-1-en-3-ynyl-2-fluorobenzene

1-but-1-en-3-ynyl-2-fluorobenzene (PubChem CID 123247882) has the molecular formula C10H7F and a molecular weight of 146.16 g/mol. Its IUPAC name is 1-but-1-en-3-ynyl-2-fluorobenzene.

Molecular Properties

Compound Name1-but-1-en-3-ynyl-2-fluorobenzene
PubChem CID123247882
Molecular FormulaC10H7F
Molecular Weight146.16 g/mol
Exact Mass146.05
IUPAC Name1-but-1-en-3-ynyl-2-fluorobenzene
SMILESC#CC=Cc1ccccc1F
InChIInChI=1S/C10H7F/c1-2-3-6-9-7-4-5-8-10(9)11/h1,3-8H
InChIKeyOKGZBOZDZUDZFA-UHFFFAOYSA-N
XLogP2.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.16
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-but-1-en-3-ynyl-2-fluorobenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-but-1-en-3-ynyl-2-fluorobenzene?
The IUPAC name of 1-but-1-en-3-ynyl-2-fluorobenzene (CID 123247882) is 1-but-1-en-3-ynyl-2-fluorobenzene.
What is the SMILES notation for 1-but-1-en-3-ynyl-2-fluorobenzene?
The canonical SMILES for 1-but-1-en-3-ynyl-2-fluorobenzene is C#CC=Cc1ccccc1F.
What is the InChIKey of 1-but-1-en-3-ynyl-2-fluorobenzene?
The InChIKey is OKGZBOZDZUDZFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F/c1-2-3-6-9-7-4-5-8-10(9)11/h1,3-8H.
What are the key properties of 1-but-1-en-3-ynyl-2-fluorobenzene?
1-but-1-en-3-ynyl-2-fluorobenzene has a molecular weight of 146.16 g/mol, XLogP of 2.47, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-1-en-3-ynyl-2-fluorobenzene is sourced from PubChem (CID 123247882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).