1-(3-bromo-5-fluorophenyl)but-3-enyl formate

C11H10BrFO2 — CID 140936905

IUPAC1-(3-bromo-5-fluorophenyl)but-3-enyl formate
SMILESC=CCC(OC=O)c1cc(F)cc(Br)c1
InChIInChI=1S/C11H10BrFO2/c1-2-3-11(15-7-14)8-4-9(12)6-10(13)5-8/h2,4-7,11H,1,3H2
InChIKeyXZIZJEGLUVGYER-UHFFFAOYSA-N
MW273.10 g/mol
LogP3.38
Rot. Bonds5

About 1-(3-bromo-5-fluorophenyl)but-3-enyl formate

1-(3-bromo-5-fluorophenyl)but-3-enyl formate (PubChem CID 140936905) has the molecular formula C11H10BrFO2 and a molecular weight of 273.10 g/mol. Its IUPAC name is 1-(3-bromo-5-fluorophenyl)but-3-enyl formate.

Molecular Properties

Compound Name1-(3-bromo-5-fluorophenyl)but-3-enyl formate
PubChem CID140936905
Molecular FormulaC11H10BrFO2
Molecular Weight273.10 g/mol
Exact Mass271.98
IUPAC Name1-(3-bromo-5-fluorophenyl)but-3-enyl formate
SMILESC=CCC(OC=O)c1cc(F)cc(Br)c1
InChIInChI=1S/C11H10BrFO2/c1-2-3-11(15-7-14)8-4-9(12)6-10(13)5-8/h2,4-7,11H,1,3H2
InChIKeyXZIZJEGLUVGYER-UHFFFAOYSA-N
XLogP3.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.10
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(3-bromo-5-fluorophenyl)but-3-enyl formate 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-(3-bromo-5-fluorophenyl)but-3-enyl formate?
The IUPAC name of 1-(3-bromo-5-fluorophenyl)but-3-enyl formate (CID 140936905) is 1-(3-bromo-5-fluorophenyl)but-3-enyl formate.
What is the SMILES notation for 1-(3-bromo-5-fluorophenyl)but-3-enyl formate?
The canonical SMILES for 1-(3-bromo-5-fluorophenyl)but-3-enyl formate is C=CCC(OC=O)c1cc(F)cc(Br)c1.
What is the InChIKey of 1-(3-bromo-5-fluorophenyl)but-3-enyl formate?
The InChIKey is XZIZJEGLUVGYER-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrFO2/c1-2-3-11(15-7-14)8-4-9(12)6-10(13)5-8/h2,4-7,11H,1,3H2.
What are the key properties of 1-(3-bromo-5-fluorophenyl)but-3-enyl formate?
1-(3-bromo-5-fluorophenyl)but-3-enyl formate has a molecular weight of 273.10 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-5-fluorophenyl)but-3-enyl formate is sourced from PubChem (CID 140936905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).