5-chloro-6-fluoro-2-(4-methylpiperidin-4-yl)-1,3-benzoxazole

C13H14ClFN2O — CID 82720963

IUPAC5-chloro-6-fluoro-2-(4-methylpiperidin-4-yl)-1,3-benzoxazole
SMILESCC1(c2nc3cc(Cl)c(F)cc3o2)CCNCC1
InChIInChI=1S/C13H14ClFN2O/c1-13(2-4-16-5-3-13)12-17-10-6-8(14)9(15)7-11(10)18-12/h6-7,16H,2-5H2,1H3
InChIKeyKFEHZOQXQWHJEE-UHFFFAOYSA-N
MW268.72 g/mol
LogP3.26
Rot. Bonds1

About 5-chloro-6-fluoro-2-(4-methylpiperidin-4-yl)-1,3-benzoxazole

5-chloro-6-fluoro-2-(4-methylpiperidin-4-yl)-1,3-benzoxazole (PubChem CID 82720963) has the molecular formula C13H14ClFN2O and a molecular weight of 268.72 g/mol. Its IUPAC name is 5-chloro-6-fluoro-2-(4-methylpiperidin-4-yl)-1,3-benzoxazole.

Molecular Properties

Compound Name5-chloro-6-fluoro-2-(4-methylpiperidin-4-yl)-1,3-benzoxazole
PubChem CID82720963
Molecular FormulaC13H14ClFN2O
Molecular Weight268.72 g/mol
Exact Mass268.08
IUPAC Name5-chloro-6-fluoro-2-(4-methylpiperidin-4-yl)-1,3-benzoxazole
SMILESCC1(c2nc3cc(Cl)c(F)cc3o2)CCNCC1
InChIInChI=1S/C13H14ClFN2O/c1-13(2-4-16-5-3-13)12-17-10-6-8(14)9(15)7-11(10)18-12/h6-7,16H,2-5H2,1H3
InChIKeyKFEHZOQXQWHJEE-UHFFFAOYSA-N
XLogP3.26
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.72
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-chloro-6-fluoro-2-(4-methylpiperidin-4-yl)-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 5-chloro-6-fluoro-2-(4-methylpiperidin-4-yl)-1,3-benzoxazole?
The IUPAC name of 5-chloro-6-fluoro-2-(4-methylpiperidin-4-yl)-1,3-benzoxazole (CID 82720963) is 5-chloro-6-fluoro-2-(4-methylpiperidin-4-yl)-1,3-benzoxazole.
What is the SMILES notation for 5-chloro-6-fluoro-2-(4-methylpiperidin-4-yl)-1,3-benzoxazole?
The canonical SMILES for 5-chloro-6-fluoro-2-(4-methylpiperidin-4-yl)-1,3-benzoxazole is CC1(c2nc3cc(Cl)c(F)cc3o2)CCNCC1.
What is the InChIKey of 5-chloro-6-fluoro-2-(4-methylpiperidin-4-yl)-1,3-benzoxazole?
The InChIKey is KFEHZOQXQWHJEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFN2O/c1-13(2-4-16-5-3-13)12-17-10-6-8(14)9(15)7-11(10)18-12/h6-7,16H,2-5H2,1H3.
What are the key properties of 5-chloro-6-fluoro-2-(4-methylpiperidin-4-yl)-1,3-benzoxazole?
5-chloro-6-fluoro-2-(4-methylpiperidin-4-yl)-1,3-benzoxazole has a molecular weight of 268.72 g/mol, XLogP of 3.26, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-fluoro-2-(4-methylpiperidin-4-yl)-1,3-benzoxazole is sourced from PubChem (CID 82720963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).