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

C11H11ClFN3O — CID 82232681

IUPAC6-chloro-5-fluoro-2-piperazin-1-yl-1,3-benzoxazole
SMILESFc1cc2nc(N3CCNCC3)oc2cc1Cl
InChIInChI=1S/C11H11ClFN3O/c12-7-5-10-9(6-8(7)13)15-11(17-10)16-3-1-14-2-4-16/h5-6,14H,1-4H2
InChIKeySAPWFKRMSBFNAJ-UHFFFAOYSA-N
MW255.68 g/mol
LogP2.03
Rot. Bonds1

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

6-chloro-5-fluoro-2-piperazin-1-yl-1,3-benzoxazole (PubChem CID 82232681) has the molecular formula C11H11ClFN3O and a molecular weight of 255.68 g/mol. Its IUPAC name is 6-chloro-5-fluoro-2-piperazin-1-yl-1,3-benzoxazole.

Molecular Properties

Compound Name6-chloro-5-fluoro-2-piperazin-1-yl-1,3-benzoxazole
PubChem CID82232681
Molecular FormulaC11H11ClFN3O
Molecular Weight255.68 g/mol
Exact Mass255.06
IUPAC Name6-chloro-5-fluoro-2-piperazin-1-yl-1,3-benzoxazole
SMILESFc1cc2nc(N3CCNCC3)oc2cc1Cl
InChIInChI=1S/C11H11ClFN3O/c12-7-5-10-9(6-8(7)13)15-11(17-10)16-3-1-14-2-4-16/h5-6,14H,1-4H2
InChIKeySAPWFKRMSBFNAJ-UHFFFAOYSA-N
XLogP2.03
TPSA41.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.68
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-fluoro-2-piperazin-1-yl-1,3-benzoxazole?
The IUPAC name of 6-chloro-5-fluoro-2-piperazin-1-yl-1,3-benzoxazole (CID 82232681) is 6-chloro-5-fluoro-2-piperazin-1-yl-1,3-benzoxazole.
What is the SMILES notation for 6-chloro-5-fluoro-2-piperazin-1-yl-1,3-benzoxazole?
The canonical SMILES for 6-chloro-5-fluoro-2-piperazin-1-yl-1,3-benzoxazole is Fc1cc2nc(N3CCNCC3)oc2cc1Cl.
What is the InChIKey of 6-chloro-5-fluoro-2-piperazin-1-yl-1,3-benzoxazole?
The InChIKey is SAPWFKRMSBFNAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClFN3O/c12-7-5-10-9(6-8(7)13)15-11(17-10)16-3-1-14-2-4-16/h5-6,14H,1-4H2.
What are the key properties of 6-chloro-5-fluoro-2-piperazin-1-yl-1,3-benzoxazole?
6-chloro-5-fluoro-2-piperazin-1-yl-1,3-benzoxazole has a molecular weight of 255.68 g/mol, XLogP of 2.03, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-fluoro-2-piperazin-1-yl-1,3-benzoxazole is sourced from PubChem (CID 82232681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).