4-(1,3-benzodioxol-5-yl)-5-(trifluoromethyl)-1,2-oxazol-3-amine

C11H7F3N2O3 — CID 15613904

IUPAC4-(1,3-benzodioxol-5-yl)-5-(trifluoromethyl)-1,2-oxazol-3-amine
SMILESNc1noc(C(F)(F)F)c1-c1ccc2c(c1)OCO2
InChIInChI=1S/C11H7F3N2O3/c12-11(13,14)9-8(10(15)16-19-9)5-1-2-6-7(3-5)18-4-17-6/h1-3H,4H2,(H2,15,16)
InChIKeyDAPVCOBKARMXDK-UHFFFAOYSA-N
MW272.18 g/mol
LogP2.67
Rot. Bonds1

About 4-(1,3-benzodioxol-5-yl)-5-(trifluoromethyl)-1,2-oxazol-3-amine

4-(1,3-benzodioxol-5-yl)-5-(trifluoromethyl)-1,2-oxazol-3-amine (PubChem CID 15613904) has the molecular formula C11H7F3N2O3 and a molecular weight of 272.18 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-5-(trifluoromethyl)-1,2-oxazol-3-amine.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-5-(trifluoromethyl)-1,2-oxazol-3-amine
PubChem CID15613904
Molecular FormulaC11H7F3N2O3
Molecular Weight272.18 g/mol
Exact Mass272.04
IUPAC Name4-(1,3-benzodioxol-5-yl)-5-(trifluoromethyl)-1,2-oxazol-3-amine
SMILESNc1noc(C(F)(F)F)c1-c1ccc2c(c1)OCO2
InChIInChI=1S/C11H7F3N2O3/c12-11(13,14)9-8(10(15)16-19-9)5-1-2-6-7(3-5)18-4-17-6/h1-3H,4H2,(H2,15,16)
InChIKeyDAPVCOBKARMXDK-UHFFFAOYSA-N
XLogP2.67
TPSA70.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.18
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-5-(trifluoromethyl)-1,2-oxazol-3-amine?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-5-(trifluoromethyl)-1,2-oxazol-3-amine (CID 15613904) is 4-(1,3-benzodioxol-5-yl)-5-(trifluoromethyl)-1,2-oxazol-3-amine.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-5-(trifluoromethyl)-1,2-oxazol-3-amine?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-5-(trifluoromethyl)-1,2-oxazol-3-amine is Nc1noc(C(F)(F)F)c1-c1ccc2c(c1)OCO2.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-5-(trifluoromethyl)-1,2-oxazol-3-amine?
The InChIKey is DAPVCOBKARMXDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F3N2O3/c12-11(13,14)9-8(10(15)16-19-9)5-1-2-6-7(3-5)18-4-17-6/h1-3H,4H2,(H2,15,16).
What are the key properties of 4-(1,3-benzodioxol-5-yl)-5-(trifluoromethyl)-1,2-oxazol-3-amine?
4-(1,3-benzodioxol-5-yl)-5-(trifluoromethyl)-1,2-oxazol-3-amine has a molecular weight of 272.18 g/mol, XLogP of 2.67, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-5-(trifluoromethyl)-1,2-oxazol-3-amine is sourced from PubChem (CID 15613904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).