2-[4-(1-bromoethyl)-3-fluorophenyl]-1,3-oxazole

C11H9BrFNO — CID 174633441

IUPAC2-[4-(1-bromoethyl)-3-fluorophenyl]-1,3-oxazole
SMILESCC(Br)c1ccc(-c2ncco2)cc1F
InChIInChI=1S/C11H9BrFNO/c1-7(12)9-3-2-8(6-10(9)13)11-14-4-5-15-11/h2-7H,1H3
InChIKeyATCURIFSDPONNR-UHFFFAOYSA-N
MW270.10 g/mol
LogP3.94
Rot. Bonds2

About 2-[4-(1-bromoethyl)-3-fluorophenyl]-1,3-oxazole

2-[4-(1-bromoethyl)-3-fluorophenyl]-1,3-oxazole (PubChem CID 174633441) has the molecular formula C11H9BrFNO and a molecular weight of 270.10 g/mol. Its IUPAC name is 2-[4-(1-bromoethyl)-3-fluorophenyl]-1,3-oxazole.

Molecular Properties

Compound Name2-[4-(1-bromoethyl)-3-fluorophenyl]-1,3-oxazole
PubChem CID174633441
Molecular FormulaC11H9BrFNO
Molecular Weight270.10 g/mol
Exact Mass268.99
IUPAC Name2-[4-(1-bromoethyl)-3-fluorophenyl]-1,3-oxazole
SMILESCC(Br)c1ccc(-c2ncco2)cc1F
InChIInChI=1S/C11H9BrFNO/c1-7(12)9-3-2-8(6-10(9)13)11-14-4-5-15-11/h2-7H,1H3
InChIKeyATCURIFSDPONNR-UHFFFAOYSA-N
XLogP3.94
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.10
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[4-(1-bromoethyl)-3-fluorophenyl]-1,3-oxazole 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 2-[4-(1-bromoethyl)-3-fluorophenyl]-1,3-oxazole?
The IUPAC name of 2-[4-(1-bromoethyl)-3-fluorophenyl]-1,3-oxazole (CID 174633441) is 2-[4-(1-bromoethyl)-3-fluorophenyl]-1,3-oxazole.
What is the SMILES notation for 2-[4-(1-bromoethyl)-3-fluorophenyl]-1,3-oxazole?
The canonical SMILES for 2-[4-(1-bromoethyl)-3-fluorophenyl]-1,3-oxazole is CC(Br)c1ccc(-c2ncco2)cc1F.
What is the InChIKey of 2-[4-(1-bromoethyl)-3-fluorophenyl]-1,3-oxazole?
The InChIKey is ATCURIFSDPONNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrFNO/c1-7(12)9-3-2-8(6-10(9)13)11-14-4-5-15-11/h2-7H,1H3.
What are the key properties of 2-[4-(1-bromoethyl)-3-fluorophenyl]-1,3-oxazole?
2-[4-(1-bromoethyl)-3-fluorophenyl]-1,3-oxazole has a molecular weight of 270.10 g/mol, XLogP of 3.94, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-bromoethyl)-3-fluorophenyl]-1,3-oxazole is sourced from PubChem (CID 174633441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).