3-(5-amino-1,2-oxazol-3-yl)-6-(trifluoromethyl)benzene-1,2-diol

C10H7F3N2O3 — CID 136963417

IUPAC3-(5-amino-1,2-oxazol-3-yl)-6-(trifluoromethyl)benzene-1,2-diol
SMILESNc1cc(-c2ccc(C(F)(F)F)c(O)c2O)no1
InChIInChI=1S/C10H7F3N2O3/c11-10(12,13)5-2-1-4(8(16)9(5)17)6-3-7(14)18-15-6/h1-3,16-17H,14H2
InChIKeyBNRWZARLMXDXNC-UHFFFAOYSA-N
MW260.17 g/mol
LogP2.35
Rot. Bonds1

About 3-(5-amino-1,2-oxazol-3-yl)-6-(trifluoromethyl)benzene-1,2-diol

3-(5-amino-1,2-oxazol-3-yl)-6-(trifluoromethyl)benzene-1,2-diol (PubChem CID 136963417) has the molecular formula C10H7F3N2O3 and a molecular weight of 260.17 g/mol. Its IUPAC name is 3-(5-amino-1,2-oxazol-3-yl)-6-(trifluoromethyl)benzene-1,2-diol.

Molecular Properties

Compound Name3-(5-amino-1,2-oxazol-3-yl)-6-(trifluoromethyl)benzene-1,2-diol
PubChem CID136963417
Molecular FormulaC10H7F3N2O3
Molecular Weight260.17 g/mol
Exact Mass260.04
IUPAC Name3-(5-amino-1,2-oxazol-3-yl)-6-(trifluoromethyl)benzene-1,2-diol
SMILESNc1cc(-c2ccc(C(F)(F)F)c(O)c2O)no1
InChIInChI=1S/C10H7F3N2O3/c11-10(12,13)5-2-1-4(8(16)9(5)17)6-3-7(14)18-15-6/h1-3,16-17H,14H2
InChIKeyBNRWZARLMXDXNC-UHFFFAOYSA-N
XLogP2.35
TPSA92.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.17
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(5-amino-1,2-oxazol-3-yl)-6-(trifluoromethyl)benzene-1,2-diol?
The IUPAC name of 3-(5-amino-1,2-oxazol-3-yl)-6-(trifluoromethyl)benzene-1,2-diol (CID 136963417) is 3-(5-amino-1,2-oxazol-3-yl)-6-(trifluoromethyl)benzene-1,2-diol.
What is the SMILES notation for 3-(5-amino-1,2-oxazol-3-yl)-6-(trifluoromethyl)benzene-1,2-diol?
The canonical SMILES for 3-(5-amino-1,2-oxazol-3-yl)-6-(trifluoromethyl)benzene-1,2-diol is Nc1cc(-c2ccc(C(F)(F)F)c(O)c2O)no1.
What is the InChIKey of 3-(5-amino-1,2-oxazol-3-yl)-6-(trifluoromethyl)benzene-1,2-diol?
The InChIKey is BNRWZARLMXDXNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F3N2O3/c11-10(12,13)5-2-1-4(8(16)9(5)17)6-3-7(14)18-15-6/h1-3,16-17H,14H2.
What are the key properties of 3-(5-amino-1,2-oxazol-3-yl)-6-(trifluoromethyl)benzene-1,2-diol?
3-(5-amino-1,2-oxazol-3-yl)-6-(trifluoromethyl)benzene-1,2-diol has a molecular weight of 260.17 g/mol, XLogP of 2.35, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-amino-1,2-oxazol-3-yl)-6-(trifluoromethyl)benzene-1,2-diol is sourced from PubChem (CID 136963417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).