4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(trifluoromethyl)-1,2-oxazol-3-amine

C12H9F3N2O3 — CID 66203229

IUPAC4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(trifluoromethyl)-1,2-oxazol-3-amine
SMILESNc1noc(C(F)(F)F)c1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C12H9F3N2O3/c13-12(14,15)10-9(11(16)17-20-10)6-1-2-7-8(5-6)19-4-3-18-7/h1-2,5H,3-4H2,(H2,16,17)
InChIKeyLULWWVZZWDOGOV-UHFFFAOYSA-N
MW286.21 g/mol
LogP2.71
Rot. Bonds1

About 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(trifluoromethyl)-1,2-oxazol-3-amine

4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(trifluoromethyl)-1,2-oxazol-3-amine (PubChem CID 66203229) has the molecular formula C12H9F3N2O3 and a molecular weight of 286.21 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(trifluoromethyl)-1,2-oxazol-3-amine.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(trifluoromethyl)-1,2-oxazol-3-amine
PubChem CID66203229
Molecular FormulaC12H9F3N2O3
Molecular Weight286.21 g/mol
Exact Mass286.06
IUPAC Name4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(trifluoromethyl)-1,2-oxazol-3-amine
SMILESNc1noc(C(F)(F)F)c1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C12H9F3N2O3/c13-12(14,15)10-9(11(16)17-20-10)6-1-2-7-8(5-6)19-4-3-18-7/h1-2,5H,3-4H2,(H2,16,17)
InChIKeyLULWWVZZWDOGOV-UHFFFAOYSA-N
XLogP2.71
TPSA70.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.21
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(trifluoromethyl)-1,2-oxazol-3-amine?
The IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(trifluoromethyl)-1,2-oxazol-3-amine (CID 66203229) is 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(trifluoromethyl)-1,2-oxazol-3-amine.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(trifluoromethyl)-1,2-oxazol-3-amine?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(trifluoromethyl)-1,2-oxazol-3-amine is Nc1noc(C(F)(F)F)c1-c1ccc2c(c1)OCCO2.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(trifluoromethyl)-1,2-oxazol-3-amine?
The InChIKey is LULWWVZZWDOGOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O3/c13-12(14,15)10-9(11(16)17-20-10)6-1-2-7-8(5-6)19-4-3-18-7/h1-2,5H,3-4H2,(H2,16,17).
What are the key properties of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(trifluoromethyl)-1,2-oxazol-3-amine?
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(trifluoromethyl)-1,2-oxazol-3-amine has a molecular weight of 286.21 g/mol, XLogP of 2.71, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(trifluoromethyl)-1,2-oxazol-3-amine is sourced from PubChem (CID 66203229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).