3-(1-chloropiperidin-4-yl)-6-fluoro-1,2-benzoxazole

C12H12ClFN2O — CID 89080294

IUPAC3-(1-chloropiperidin-4-yl)-6-fluoro-1,2-benzoxazole
SMILESFc1ccc2c(C3CCN(Cl)CC3)noc2c1
InChIInChI=1S/C12H12ClFN2O/c13-16-5-3-8(4-6-16)12-10-2-1-9(14)7-11(10)17-15-12/h1-2,7-8H,3-6H2
InChIKeyXMOVSFJSCFWUMK-UHFFFAOYSA-N
MW254.69 g/mol
LogP3.30
Rot. Bonds1

About 3-(1-chloropiperidin-4-yl)-6-fluoro-1,2-benzoxazole

3-(1-chloropiperidin-4-yl)-6-fluoro-1,2-benzoxazole (PubChem CID 89080294) has the molecular formula C12H12ClFN2O and a molecular weight of 254.69 g/mol. Its IUPAC name is 3-(1-chloropiperidin-4-yl)-6-fluoro-1,2-benzoxazole.

Molecular Properties

Compound Name3-(1-chloropiperidin-4-yl)-6-fluoro-1,2-benzoxazole
PubChem CID89080294
Molecular FormulaC12H12ClFN2O
Molecular Weight254.69 g/mol
Exact Mass254.06
IUPAC Name3-(1-chloropiperidin-4-yl)-6-fluoro-1,2-benzoxazole
SMILESFc1ccc2c(C3CCN(Cl)CC3)noc2c1
InChIInChI=1S/C12H12ClFN2O/c13-16-5-3-8(4-6-16)12-10-2-1-9(14)7-11(10)17-15-12/h1-2,7-8H,3-6H2
InChIKeyXMOVSFJSCFWUMK-UHFFFAOYSA-N
XLogP3.30
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.69
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1-chloropiperidin-4-yl)-6-fluoro-1,2-benzoxazole?
The IUPAC name of 3-(1-chloropiperidin-4-yl)-6-fluoro-1,2-benzoxazole (CID 89080294) is 3-(1-chloropiperidin-4-yl)-6-fluoro-1,2-benzoxazole.
What is the SMILES notation for 3-(1-chloropiperidin-4-yl)-6-fluoro-1,2-benzoxazole?
The canonical SMILES for 3-(1-chloropiperidin-4-yl)-6-fluoro-1,2-benzoxazole is Fc1ccc2c(C3CCN(Cl)CC3)noc2c1.
What is the InChIKey of 3-(1-chloropiperidin-4-yl)-6-fluoro-1,2-benzoxazole?
The InChIKey is XMOVSFJSCFWUMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClFN2O/c13-16-5-3-8(4-6-16)12-10-2-1-9(14)7-11(10)17-15-12/h1-2,7-8H,3-6H2.
What are the key properties of 3-(1-chloropiperidin-4-yl)-6-fluoro-1,2-benzoxazole?
3-(1-chloropiperidin-4-yl)-6-fluoro-1,2-benzoxazole has a molecular weight of 254.69 g/mol, XLogP of 3.30, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-chloropiperidin-4-yl)-6-fluoro-1,2-benzoxazole is sourced from PubChem (CID 89080294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).