5-fluoro-6-piperazin-1-yl-1,2-benzoxazol-3-amine

C11H13FN4O — CID 20785527

IUPAC5-fluoro-6-piperazin-1-yl-1,2-benzoxazol-3-amine
SMILESNc1noc2cc(N3CCNCC3)c(F)cc12
InChIInChI=1S/C11H13FN4O/c12-8-5-7-10(17-15-11(7)13)6-9(8)16-3-1-14-2-4-16/h5-6,14H,1-4H2,(H2,13,15)
InChIKeyWTWPGNSZNCAUJN-UHFFFAOYSA-N
MW236.25 g/mol
LogP0.96
Rot. Bonds1

About 5-fluoro-6-piperazin-1-yl-1,2-benzoxazol-3-amine

5-fluoro-6-piperazin-1-yl-1,2-benzoxazol-3-amine (PubChem CID 20785527) has the molecular formula C11H13FN4O and a molecular weight of 236.25 g/mol. Its IUPAC name is 5-fluoro-6-piperazin-1-yl-1,2-benzoxazol-3-amine.

Molecular Properties

Compound Name5-fluoro-6-piperazin-1-yl-1,2-benzoxazol-3-amine
PubChem CID20785527
Molecular FormulaC11H13FN4O
Molecular Weight236.25 g/mol
Exact Mass236.11
IUPAC Name5-fluoro-6-piperazin-1-yl-1,2-benzoxazol-3-amine
SMILESNc1noc2cc(N3CCNCC3)c(F)cc12
InChIInChI=1S/C11H13FN4O/c12-8-5-7-10(17-15-11(7)13)6-9(8)16-3-1-14-2-4-16/h5-6,14H,1-4H2,(H2,13,15)
InChIKeyWTWPGNSZNCAUJN-UHFFFAOYSA-N
XLogP0.96
TPSA67.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.25
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-6-piperazin-1-yl-1,2-benzoxazol-3-amine?
The IUPAC name of 5-fluoro-6-piperazin-1-yl-1,2-benzoxazol-3-amine (CID 20785527) is 5-fluoro-6-piperazin-1-yl-1,2-benzoxazol-3-amine.
What is the SMILES notation for 5-fluoro-6-piperazin-1-yl-1,2-benzoxazol-3-amine?
The canonical SMILES for 5-fluoro-6-piperazin-1-yl-1,2-benzoxazol-3-amine is Nc1noc2cc(N3CCNCC3)c(F)cc12.
What is the InChIKey of 5-fluoro-6-piperazin-1-yl-1,2-benzoxazol-3-amine?
The InChIKey is WTWPGNSZNCAUJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN4O/c12-8-5-7-10(17-15-11(7)13)6-9(8)16-3-1-14-2-4-16/h5-6,14H,1-4H2,(H2,13,15).
What are the key properties of 5-fluoro-6-piperazin-1-yl-1,2-benzoxazol-3-amine?
5-fluoro-6-piperazin-1-yl-1,2-benzoxazol-3-amine has a molecular weight of 236.25 g/mol, XLogP of 0.96, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-6-piperazin-1-yl-1,2-benzoxazol-3-amine is sourced from PubChem (CID 20785527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).