[3-(trifluoromethyl)phenyl] 5-amino-1,2-oxazole-3-carboxylate

C11H7F3N2O3 — CID 117215008

IUPAC[3-(trifluoromethyl)phenyl] 5-amino-1,2-oxazole-3-carboxylate
SMILESNc1cc(C(=O)Oc2cccc(C(F)(F)F)c2)no1
InChIInChI=1S/C11H7F3N2O3/c12-11(13,14)6-2-1-3-7(4-6)18-10(17)8-5-9(15)19-16-8/h1-5H,15H2
InChIKeyNUMBXSZUZZTXHI-UHFFFAOYSA-N
MW272.18 g/mol
LogP2.49
Rot. Bonds2

About [3-(trifluoromethyl)phenyl] 5-amino-1,2-oxazole-3-carboxylate

[3-(trifluoromethyl)phenyl] 5-amino-1,2-oxazole-3-carboxylate (PubChem CID 117215008) has the molecular formula C11H7F3N2O3 and a molecular weight of 272.18 g/mol. Its IUPAC name is [3-(trifluoromethyl)phenyl] 5-amino-1,2-oxazole-3-carboxylate.

Molecular Properties

Compound Name[3-(trifluoromethyl)phenyl] 5-amino-1,2-oxazole-3-carboxylate
PubChem CID117215008
Molecular FormulaC11H7F3N2O3
Molecular Weight272.18 g/mol
Exact Mass272.04
IUPAC Name[3-(trifluoromethyl)phenyl] 5-amino-1,2-oxazole-3-carboxylate
SMILESNc1cc(C(=O)Oc2cccc(C(F)(F)F)c2)no1
InChIInChI=1S/C11H7F3N2O3/c12-11(13,14)6-2-1-3-7(4-6)18-10(17)8-5-9(15)19-16-8/h1-5H,15H2
InChIKeyNUMBXSZUZZTXHI-UHFFFAOYSA-N
XLogP2.49
TPSA78.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.18
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(trifluoromethyl)phenyl] 5-amino-1,2-oxazole-3-carboxylate?
The IUPAC name of [3-(trifluoromethyl)phenyl] 5-amino-1,2-oxazole-3-carboxylate (CID 117215008) is [3-(trifluoromethyl)phenyl] 5-amino-1,2-oxazole-3-carboxylate.
What is the SMILES notation for [3-(trifluoromethyl)phenyl] 5-amino-1,2-oxazole-3-carboxylate?
The canonical SMILES for [3-(trifluoromethyl)phenyl] 5-amino-1,2-oxazole-3-carboxylate is Nc1cc(C(=O)Oc2cccc(C(F)(F)F)c2)no1.
What is the InChIKey of [3-(trifluoromethyl)phenyl] 5-amino-1,2-oxazole-3-carboxylate?
The InChIKey is NUMBXSZUZZTXHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F3N2O3/c12-11(13,14)6-2-1-3-7(4-6)18-10(17)8-5-9(15)19-16-8/h1-5H,15H2.
What are the key properties of [3-(trifluoromethyl)phenyl] 5-amino-1,2-oxazole-3-carboxylate?
[3-(trifluoromethyl)phenyl] 5-amino-1,2-oxazole-3-carboxylate has a molecular weight of 272.18 g/mol, XLogP of 2.49, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(trifluoromethyl)phenyl] 5-amino-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 117215008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).