(3-ethylphenyl) 5-(trifluoromethyl)-1,3-oxazole-4-carboxylate

C13H10F3NO3 — CID 174624990

IUPAC(3-ethylphenyl) 5-(trifluoromethyl)-1,3-oxazole-4-carboxylate
SMILESCCc1cccc(OC(=O)c2ncoc2C(F)(F)F)c1
InChIInChI=1S/C13H10F3NO3/c1-2-8-4-3-5-9(6-8)20-12(18)10-11(13(14,15)16)19-7-17-10/h3-7H,2H2,1H3
InChIKeyMPBDCNYBFFXPMK-UHFFFAOYSA-N
MW285.22 g/mol
LogP3.47
Rot. Bonds3

About (3-ethylphenyl) 5-(trifluoromethyl)-1,3-oxazole-4-carboxylate

(3-ethylphenyl) 5-(trifluoromethyl)-1,3-oxazole-4-carboxylate (PubChem CID 174624990) has the molecular formula C13H10F3NO3 and a molecular weight of 285.22 g/mol. Its IUPAC name is (3-ethylphenyl) 5-(trifluoromethyl)-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Name(3-ethylphenyl) 5-(trifluoromethyl)-1,3-oxazole-4-carboxylate
PubChem CID174624990
Molecular FormulaC13H10F3NO3
Molecular Weight285.22 g/mol
Exact Mass285.06
IUPAC Name(3-ethylphenyl) 5-(trifluoromethyl)-1,3-oxazole-4-carboxylate
SMILESCCc1cccc(OC(=O)c2ncoc2C(F)(F)F)c1
InChIInChI=1S/C13H10F3NO3/c1-2-8-4-3-5-9(6-8)20-12(18)10-11(13(14,15)16)19-7-17-10/h3-7H,2H2,1H3
InChIKeyMPBDCNYBFFXPMK-UHFFFAOYSA-N
XLogP3.47
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.22
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-ethylphenyl) 5-(trifluoromethyl)-1,3-oxazole-4-carboxylate?
The IUPAC name of (3-ethylphenyl) 5-(trifluoromethyl)-1,3-oxazole-4-carboxylate (CID 174624990) is (3-ethylphenyl) 5-(trifluoromethyl)-1,3-oxazole-4-carboxylate.
What is the SMILES notation for (3-ethylphenyl) 5-(trifluoromethyl)-1,3-oxazole-4-carboxylate?
The canonical SMILES for (3-ethylphenyl) 5-(trifluoromethyl)-1,3-oxazole-4-carboxylate is CCc1cccc(OC(=O)c2ncoc2C(F)(F)F)c1.
What is the InChIKey of (3-ethylphenyl) 5-(trifluoromethyl)-1,3-oxazole-4-carboxylate?
The InChIKey is MPBDCNYBFFXPMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3NO3/c1-2-8-4-3-5-9(6-8)20-12(18)10-11(13(14,15)16)19-7-17-10/h3-7H,2H2,1H3.
What are the key properties of (3-ethylphenyl) 5-(trifluoromethyl)-1,3-oxazole-4-carboxylate?
(3-ethylphenyl) 5-(trifluoromethyl)-1,3-oxazole-4-carboxylate has a molecular weight of 285.22 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethylphenyl) 5-(trifluoromethyl)-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 174624990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).