6-fluoro-3-(3-piperazin-1-ylpropyl)-1,2-benzoxazole

C14H18FN3O — CID 14987908

IUPAC6-fluoro-3-(3-piperazin-1-ylpropyl)-1,2-benzoxazole
SMILESFc1ccc2c(CCCN3CCNCC3)noc2c1
InChIInChI=1S/C14H18FN3O/c15-11-3-4-12-13(17-19-14(12)10-11)2-1-7-18-8-5-16-6-9-18/h3-4,10,16H,1-2,5-9H2
InChIKeyCCBJUDMVMYJZQI-UHFFFAOYSA-N
MW263.32 g/mol
LogP1.80
Rot. Bonds4

About 6-fluoro-3-(3-piperazin-1-ylpropyl)-1,2-benzoxazole

6-fluoro-3-(3-piperazin-1-ylpropyl)-1,2-benzoxazole (PubChem CID 14987908) has the molecular formula C14H18FN3O and a molecular weight of 263.32 g/mol. Its IUPAC name is 6-fluoro-3-(3-piperazin-1-ylpropyl)-1,2-benzoxazole.

Molecular Properties

Compound Name6-fluoro-3-(3-piperazin-1-ylpropyl)-1,2-benzoxazole
PubChem CID14987908
Molecular FormulaC14H18FN3O
Molecular Weight263.32 g/mol
Exact Mass263.14
IUPAC Name6-fluoro-3-(3-piperazin-1-ylpropyl)-1,2-benzoxazole
SMILESFc1ccc2c(CCCN3CCNCC3)noc2c1
InChIInChI=1S/C14H18FN3O/c15-11-3-4-12-13(17-19-14(12)10-11)2-1-7-18-8-5-16-6-9-18/h3-4,10,16H,1-2,5-9H2
InChIKeyCCBJUDMVMYJZQI-UHFFFAOYSA-N
XLogP1.80
TPSA41.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-(3-piperazin-1-ylpropyl)-1,2-benzoxazole?
The IUPAC name of 6-fluoro-3-(3-piperazin-1-ylpropyl)-1,2-benzoxazole (CID 14987908) is 6-fluoro-3-(3-piperazin-1-ylpropyl)-1,2-benzoxazole.
What is the SMILES notation for 6-fluoro-3-(3-piperazin-1-ylpropyl)-1,2-benzoxazole?
The canonical SMILES for 6-fluoro-3-(3-piperazin-1-ylpropyl)-1,2-benzoxazole is Fc1ccc2c(CCCN3CCNCC3)noc2c1.
What is the InChIKey of 6-fluoro-3-(3-piperazin-1-ylpropyl)-1,2-benzoxazole?
The InChIKey is CCBJUDMVMYJZQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3O/c15-11-3-4-12-13(17-19-14(12)10-11)2-1-7-18-8-5-16-6-9-18/h3-4,10,16H,1-2,5-9H2.
What are the key properties of 6-fluoro-3-(3-piperazin-1-ylpropyl)-1,2-benzoxazole?
6-fluoro-3-(3-piperazin-1-ylpropyl)-1,2-benzoxazole has a molecular weight of 263.32 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-(3-piperazin-1-ylpropyl)-1,2-benzoxazole is sourced from PubChem (CID 14987908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).