5-fluoro-3-methyl-6-piperazin-1-yl-1,2-benzoxazole

C12H14FN3O — CID 20785524

IUPAC5-fluoro-3-methyl-6-piperazin-1-yl-1,2-benzoxazole
SMILESCc1noc2cc(N3CCNCC3)c(F)cc12
InChIInChI=1S/C12H14FN3O/c1-8-9-6-10(13)11(7-12(9)17-15-8)16-4-2-14-3-5-16/h6-7,14H,2-5H2,1H3
InChIKeyAZAYGHNIFJATCC-UHFFFAOYSA-N
MW235.26 g/mol
LogP1.68
Rot. Bonds1

About 5-fluoro-3-methyl-6-piperazin-1-yl-1,2-benzoxazole

5-fluoro-3-methyl-6-piperazin-1-yl-1,2-benzoxazole (PubChem CID 20785524) has the molecular formula C12H14FN3O and a molecular weight of 235.26 g/mol. Its IUPAC name is 5-fluoro-3-methyl-6-piperazin-1-yl-1,2-benzoxazole.

Molecular Properties

Compound Name5-fluoro-3-methyl-6-piperazin-1-yl-1,2-benzoxazole
PubChem CID20785524
Molecular FormulaC12H14FN3O
Molecular Weight235.26 g/mol
Exact Mass235.11
IUPAC Name5-fluoro-3-methyl-6-piperazin-1-yl-1,2-benzoxazole
SMILESCc1noc2cc(N3CCNCC3)c(F)cc12
InChIInChI=1S/C12H14FN3O/c1-8-9-6-10(13)11(7-12(9)17-15-8)16-4-2-14-3-5-16/h6-7,14H,2-5H2,1H3
InChIKeyAZAYGHNIFJATCC-UHFFFAOYSA-N
XLogP1.68
TPSA41.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.26
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-methyl-6-piperazin-1-yl-1,2-benzoxazole?
The IUPAC name of 5-fluoro-3-methyl-6-piperazin-1-yl-1,2-benzoxazole (CID 20785524) is 5-fluoro-3-methyl-6-piperazin-1-yl-1,2-benzoxazole.
What is the SMILES notation for 5-fluoro-3-methyl-6-piperazin-1-yl-1,2-benzoxazole?
The canonical SMILES for 5-fluoro-3-methyl-6-piperazin-1-yl-1,2-benzoxazole is Cc1noc2cc(N3CCNCC3)c(F)cc12.
What is the InChIKey of 5-fluoro-3-methyl-6-piperazin-1-yl-1,2-benzoxazole?
The InChIKey is AZAYGHNIFJATCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3O/c1-8-9-6-10(13)11(7-12(9)17-15-8)16-4-2-14-3-5-16/h6-7,14H,2-5H2,1H3.
What are the key properties of 5-fluoro-3-methyl-6-piperazin-1-yl-1,2-benzoxazole?
5-fluoro-3-methyl-6-piperazin-1-yl-1,2-benzoxazole has a molecular weight of 235.26 g/mol, XLogP of 1.68, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-methyl-6-piperazin-1-yl-1,2-benzoxazole is sourced from PubChem (CID 20785524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).