5-(7-chloro-6-fluoro-1,3-benzodioxol-5-yl)-1,2-oxazol-3-amine

C10H6ClFN2O3 — CID 117394730

IUPAC5-(7-chloro-6-fluoro-1,3-benzodioxol-5-yl)-1,2-oxazol-3-amine
SMILESNc1cc(-c2cc3c(c(Cl)c2F)OCO3)on1
InChIInChI=1S/C10H6ClFN2O3/c11-8-9(12)4(5-2-7(13)14-17-5)1-6-10(8)16-3-15-6/h1-2H,3H2,(H2,13,14)
InChIKeyCIPVAXLVBLREBT-UHFFFAOYSA-N
MW256.62 g/mol
LogP2.44
Rot. Bonds1

About 5-(7-chloro-6-fluoro-1,3-benzodioxol-5-yl)-1,2-oxazol-3-amine

5-(7-chloro-6-fluoro-1,3-benzodioxol-5-yl)-1,2-oxazol-3-amine (PubChem CID 117394730) has the molecular formula C10H6ClFN2O3 and a molecular weight of 256.62 g/mol. Its IUPAC name is 5-(7-chloro-6-fluoro-1,3-benzodioxol-5-yl)-1,2-oxazol-3-amine.

Molecular Properties

Compound Name5-(7-chloro-6-fluoro-1,3-benzodioxol-5-yl)-1,2-oxazol-3-amine
PubChem CID117394730
Molecular FormulaC10H6ClFN2O3
Molecular Weight256.62 g/mol
Exact Mass256.01
IUPAC Name5-(7-chloro-6-fluoro-1,3-benzodioxol-5-yl)-1,2-oxazol-3-amine
SMILESNc1cc(-c2cc3c(c(Cl)c2F)OCO3)on1
InChIInChI=1S/C10H6ClFN2O3/c11-8-9(12)4(5-2-7(13)14-17-5)1-6-10(8)16-3-15-6/h1-2H,3H2,(H2,13,14)
InChIKeyCIPVAXLVBLREBT-UHFFFAOYSA-N
XLogP2.44
TPSA70.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.62
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(7-chloro-6-fluoro-1,3-benzodioxol-5-yl)-1,2-oxazol-3-amine?
The IUPAC name of 5-(7-chloro-6-fluoro-1,3-benzodioxol-5-yl)-1,2-oxazol-3-amine (CID 117394730) is 5-(7-chloro-6-fluoro-1,3-benzodioxol-5-yl)-1,2-oxazol-3-amine.
What is the SMILES notation for 5-(7-chloro-6-fluoro-1,3-benzodioxol-5-yl)-1,2-oxazol-3-amine?
The canonical SMILES for 5-(7-chloro-6-fluoro-1,3-benzodioxol-5-yl)-1,2-oxazol-3-amine is Nc1cc(-c2cc3c(c(Cl)c2F)OCO3)on1.
What is the InChIKey of 5-(7-chloro-6-fluoro-1,3-benzodioxol-5-yl)-1,2-oxazol-3-amine?
The InChIKey is CIPVAXLVBLREBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClFN2O3/c11-8-9(12)4(5-2-7(13)14-17-5)1-6-10(8)16-3-15-6/h1-2H,3H2,(H2,13,14).
What are the key properties of 5-(7-chloro-6-fluoro-1,3-benzodioxol-5-yl)-1,2-oxazol-3-amine?
5-(7-chloro-6-fluoro-1,3-benzodioxol-5-yl)-1,2-oxazol-3-amine has a molecular weight of 256.62 g/mol, XLogP of 2.44, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(7-chloro-6-fluoro-1,3-benzodioxol-5-yl)-1,2-oxazol-3-amine is sourced from PubChem (CID 117394730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).