6-fluoro-2-(4-pyridin-2-ylbut-3-ynyl)-1,3-benzoxazole

C16H11FN2O — CID 11499960

IUPAC6-fluoro-2-(4-pyridin-2-ylbut-3-ynyl)-1,3-benzoxazole
SMILESFc1ccc2nc(CCC#Cc3ccccn3)oc2c1
InChIInChI=1S/C16H11FN2O/c17-12-8-9-14-15(11-12)20-16(19-14)7-2-1-5-13-6-3-4-10-18-13/h3-4,6,8-11H,2,7H2
InChIKeyWTXOFHFLNDSEAY-UHFFFAOYSA-N
MW266.27 g/mol
LogP3.35
Rot. Bonds2

About 6-fluoro-2-(4-pyridin-2-ylbut-3-ynyl)-1,3-benzoxazole

6-fluoro-2-(4-pyridin-2-ylbut-3-ynyl)-1,3-benzoxazole (PubChem CID 11499960) has the molecular formula C16H11FN2O and a molecular weight of 266.27 g/mol. Its IUPAC name is 6-fluoro-2-(4-pyridin-2-ylbut-3-ynyl)-1,3-benzoxazole.

Molecular Properties

Compound Name6-fluoro-2-(4-pyridin-2-ylbut-3-ynyl)-1,3-benzoxazole
PubChem CID11499960
Molecular FormulaC16H11FN2O
Molecular Weight266.27 g/mol
Exact Mass266.09
IUPAC Name6-fluoro-2-(4-pyridin-2-ylbut-3-ynyl)-1,3-benzoxazole
SMILESFc1ccc2nc(CCC#Cc3ccccn3)oc2c1
InChIInChI=1S/C16H11FN2O/c17-12-8-9-14-15(11-12)20-16(19-14)7-2-1-5-13-6-3-4-10-18-13/h3-4,6,8-11H,2,7H2
InChIKeyWTXOFHFLNDSEAY-UHFFFAOYSA-N
XLogP3.35
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.27
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-fluoro-2-(4-pyridin-2-ylbut-3-ynyl)-1,3-benzoxazole 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 6-fluoro-2-(4-pyridin-2-ylbut-3-ynyl)-1,3-benzoxazole?
The IUPAC name of 6-fluoro-2-(4-pyridin-2-ylbut-3-ynyl)-1,3-benzoxazole (CID 11499960) is 6-fluoro-2-(4-pyridin-2-ylbut-3-ynyl)-1,3-benzoxazole.
What is the SMILES notation for 6-fluoro-2-(4-pyridin-2-ylbut-3-ynyl)-1,3-benzoxazole?
The canonical SMILES for 6-fluoro-2-(4-pyridin-2-ylbut-3-ynyl)-1,3-benzoxazole is Fc1ccc2nc(CCC#Cc3ccccn3)oc2c1.
What is the InChIKey of 6-fluoro-2-(4-pyridin-2-ylbut-3-ynyl)-1,3-benzoxazole?
The InChIKey is WTXOFHFLNDSEAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11FN2O/c17-12-8-9-14-15(11-12)20-16(19-14)7-2-1-5-13-6-3-4-10-18-13/h3-4,6,8-11H,2,7H2.
What are the key properties of 6-fluoro-2-(4-pyridin-2-ylbut-3-ynyl)-1,3-benzoxazole?
6-fluoro-2-(4-pyridin-2-ylbut-3-ynyl)-1,3-benzoxazole has a molecular weight of 266.27 g/mol, XLogP of 3.35, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-(4-pyridin-2-ylbut-3-ynyl)-1,3-benzoxazole is sourced from PubChem (CID 11499960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).