methyl 2-phenyl-5-[2-(2,2,2-trifluoroacetyl)hydrazinyl]-1,3-oxazole-4-carboxylate

C13H10F3N3O4 — CID 39868678

IUPACmethyl 2-phenyl-5-[2-(2,2,2-trifluoroacetyl)hydrazinyl]-1,3-oxazole-4-carboxylate
SMILESCOC(=O)c1nc(-c2ccccc2)oc1NNC(=O)C(F)(F)F
InChIInChI=1S/C13H10F3N3O4/c1-22-11(20)8-10(18-19-12(21)13(14,15)16)23-9(17-8)7-5-3-2-4-6-7/h2-6,18H,1H3,(H,19,21)
InChIKeyIYBDUJZSQHZGLD-UHFFFAOYSA-N
MW329.23 g/mol
LogP2.13
Rot. Bonds4

About methyl 2-phenyl-5-[2-(2,2,2-trifluoroacetyl)hydrazinyl]-1,3-oxazole-4-carboxylate

methyl 2-phenyl-5-[2-(2,2,2-trifluoroacetyl)hydrazinyl]-1,3-oxazole-4-carboxylate (PubChem CID 39868678) has the molecular formula C13H10F3N3O4 and a molecular weight of 329.23 g/mol. Its IUPAC name is methyl 2-phenyl-5-[2-(2,2,2-trifluoroacetyl)hydrazinyl]-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-phenyl-5-[2-(2,2,2-trifluoroacetyl)hydrazinyl]-1,3-oxazole-4-carboxylate
PubChem CID39868678
Molecular FormulaC13H10F3N3O4
Molecular Weight329.23 g/mol
Exact Mass329.06
IUPAC Namemethyl 2-phenyl-5-[2-(2,2,2-trifluoroacetyl)hydrazinyl]-1,3-oxazole-4-carboxylate
SMILESCOC(=O)c1nc(-c2ccccc2)oc1NNC(=O)C(F)(F)F
InChIInChI=1S/C13H10F3N3O4/c1-22-11(20)8-10(18-19-12(21)13(14,15)16)23-9(17-8)7-5-3-2-4-6-7/h2-6,18H,1H3,(H,19,21)
InChIKeyIYBDUJZSQHZGLD-UHFFFAOYSA-N
XLogP2.13
TPSA93.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.23
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-phenyl-5-[2-(2,2,2-trifluoroacetyl)hydrazinyl]-1,3-oxazole-4-carboxylate?
The IUPAC name of methyl 2-phenyl-5-[2-(2,2,2-trifluoroacetyl)hydrazinyl]-1,3-oxazole-4-carboxylate (CID 39868678) is methyl 2-phenyl-5-[2-(2,2,2-trifluoroacetyl)hydrazinyl]-1,3-oxazole-4-carboxylate.
What is the SMILES notation for methyl 2-phenyl-5-[2-(2,2,2-trifluoroacetyl)hydrazinyl]-1,3-oxazole-4-carboxylate?
The canonical SMILES for methyl 2-phenyl-5-[2-(2,2,2-trifluoroacetyl)hydrazinyl]-1,3-oxazole-4-carboxylate is COC(=O)c1nc(-c2ccccc2)oc1NNC(=O)C(F)(F)F.
What is the InChIKey of methyl 2-phenyl-5-[2-(2,2,2-trifluoroacetyl)hydrazinyl]-1,3-oxazole-4-carboxylate?
The InChIKey is IYBDUJZSQHZGLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3N3O4/c1-22-11(20)8-10(18-19-12(21)13(14,15)16)23-9(17-8)7-5-3-2-4-6-7/h2-6,18H,1H3,(H,19,21).
What are the key properties of methyl 2-phenyl-5-[2-(2,2,2-trifluoroacetyl)hydrazinyl]-1,3-oxazole-4-carboxylate?
methyl 2-phenyl-5-[2-(2,2,2-trifluoroacetyl)hydrazinyl]-1,3-oxazole-4-carboxylate has a molecular weight of 329.23 g/mol, XLogP of 2.13, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-phenyl-5-[2-(2,2,2-trifluoroacetyl)hydrazinyl]-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 39868678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).