5-(5-fluoro-6-methoxy-1,3-benzodioxol-4-yl)-1,2-oxazol-3-amine

C11H9FN2O4 — CID 117383168

IUPAC5-(5-fluoro-6-methoxy-1,3-benzodioxol-4-yl)-1,2-oxazol-3-amine
SMILESCOc1cc2c(c(-c3cc(N)no3)c1F)OCO2
InChIInChI=1S/C11H9FN2O4/c1-15-6-2-7-11(17-4-16-7)9(10(6)12)5-3-8(13)14-18-5/h2-3H,4H2,1H3,(H2,13,14)
InChIKeyDTIGIEKKGMJBKJ-UHFFFAOYSA-N
MW252.20 g/mol
LogP1.80
Rot. Bonds2

About 5-(5-fluoro-6-methoxy-1,3-benzodioxol-4-yl)-1,2-oxazol-3-amine

5-(5-fluoro-6-methoxy-1,3-benzodioxol-4-yl)-1,2-oxazol-3-amine (PubChem CID 117383168) has the molecular formula C11H9FN2O4 and a molecular weight of 252.20 g/mol. Its IUPAC name is 5-(5-fluoro-6-methoxy-1,3-benzodioxol-4-yl)-1,2-oxazol-3-amine.

Molecular Properties

Compound Name5-(5-fluoro-6-methoxy-1,3-benzodioxol-4-yl)-1,2-oxazol-3-amine
PubChem CID117383168
Molecular FormulaC11H9FN2O4
Molecular Weight252.20 g/mol
Exact Mass252.05
IUPAC Name5-(5-fluoro-6-methoxy-1,3-benzodioxol-4-yl)-1,2-oxazol-3-amine
SMILESCOc1cc2c(c(-c3cc(N)no3)c1F)OCO2
InChIInChI=1S/C11H9FN2O4/c1-15-6-2-7-11(17-4-16-7)9(10(6)12)5-3-8(13)14-18-5/h2-3H,4H2,1H3,(H2,13,14)
InChIKeyDTIGIEKKGMJBKJ-UHFFFAOYSA-N
XLogP1.80
TPSA79.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.20
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(5-fluoro-6-methoxy-1,3-benzodioxol-4-yl)-1,2-oxazol-3-amine?
The IUPAC name of 5-(5-fluoro-6-methoxy-1,3-benzodioxol-4-yl)-1,2-oxazol-3-amine (CID 117383168) is 5-(5-fluoro-6-methoxy-1,3-benzodioxol-4-yl)-1,2-oxazol-3-amine.
What is the SMILES notation for 5-(5-fluoro-6-methoxy-1,3-benzodioxol-4-yl)-1,2-oxazol-3-amine?
The canonical SMILES for 5-(5-fluoro-6-methoxy-1,3-benzodioxol-4-yl)-1,2-oxazol-3-amine is COc1cc2c(c(-c3cc(N)no3)c1F)OCO2.
What is the InChIKey of 5-(5-fluoro-6-methoxy-1,3-benzodioxol-4-yl)-1,2-oxazol-3-amine?
The InChIKey is DTIGIEKKGMJBKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FN2O4/c1-15-6-2-7-11(17-4-16-7)9(10(6)12)5-3-8(13)14-18-5/h2-3H,4H2,1H3,(H2,13,14).
What are the key properties of 5-(5-fluoro-6-methoxy-1,3-benzodioxol-4-yl)-1,2-oxazol-3-amine?
5-(5-fluoro-6-methoxy-1,3-benzodioxol-4-yl)-1,2-oxazol-3-amine has a molecular weight of 252.20 g/mol, XLogP of 1.80, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-fluoro-6-methoxy-1,3-benzodioxol-4-yl)-1,2-oxazol-3-amine is sourced from PubChem (CID 117383168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).