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

C11H7F3N2O3 — CID 117215000

IUPAC[2-(trifluoromethyl)phenyl] 5-amino-1,2-oxazole-3-carboxylate
SMILESNc1cc(C(=O)Oc2ccccc2C(F)(F)F)no1
InChIInChI=1S/C11H7F3N2O3/c12-11(13,14)6-3-1-2-4-8(6)18-10(17)7-5-9(15)19-16-7/h1-5H,15H2
InChIKeyVYRLINNSWDHBND-UHFFFAOYSA-N
MW272.18 g/mol
LogP2.49
Rot. Bonds2

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

[2-(trifluoromethyl)phenyl] 5-amino-1,2-oxazole-3-carboxylate (PubChem CID 117215000) has the molecular formula C11H7F3N2O3 and a molecular weight of 272.18 g/mol. Its IUPAC name is [2-(trifluoromethyl)phenyl] 5-amino-1,2-oxazole-3-carboxylate.

Molecular Properties

Compound Name[2-(trifluoromethyl)phenyl] 5-amino-1,2-oxazole-3-carboxylate
PubChem CID117215000
Molecular FormulaC11H7F3N2O3
Molecular Weight272.18 g/mol
Exact Mass272.04
IUPAC Name[2-(trifluoromethyl)phenyl] 5-amino-1,2-oxazole-3-carboxylate
SMILESNc1cc(C(=O)Oc2ccccc2C(F)(F)F)no1
InChIInChI=1S/C11H7F3N2O3/c12-11(13,14)6-3-1-2-4-8(6)18-10(17)7-5-9(15)19-16-7/h1-5H,15H2
InChIKeyVYRLINNSWDHBND-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 [2-(trifluoromethyl)phenyl] 5-amino-1,2-oxazole-3-carboxylate?
The IUPAC name of [2-(trifluoromethyl)phenyl] 5-amino-1,2-oxazole-3-carboxylate (CID 117215000) is [2-(trifluoromethyl)phenyl] 5-amino-1,2-oxazole-3-carboxylate.
What is the SMILES notation for [2-(trifluoromethyl)phenyl] 5-amino-1,2-oxazole-3-carboxylate?
The canonical SMILES for [2-(trifluoromethyl)phenyl] 5-amino-1,2-oxazole-3-carboxylate is Nc1cc(C(=O)Oc2ccccc2C(F)(F)F)no1.
What is the InChIKey of [2-(trifluoromethyl)phenyl] 5-amino-1,2-oxazole-3-carboxylate?
The InChIKey is VYRLINNSWDHBND-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F3N2O3/c12-11(13,14)6-3-1-2-4-8(6)18-10(17)7-5-9(15)19-16-7/h1-5H,15H2.
What are the key properties of [2-(trifluoromethyl)phenyl] 5-amino-1,2-oxazole-3-carboxylate?
[2-(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 [2-(trifluoromethyl)phenyl] 5-amino-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 117215000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).