[2-(2-benzoylhydrazinyl)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate

C18H15F3N2O4 — CID 2086179

IUPAC[2-(2-benzoylhydrazinyl)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate
SMILESO=C(COC(=O)Cc1cccc(C(F)(F)F)c1)NNC(=O)c1ccccc1
InChIInChI=1S/C18H15F3N2O4/c19-18(20,21)14-8-4-5-12(9-14)10-16(25)27-11-15(24)22-23-17(26)13-6-2-1-3-7-13/h1-9H,10-11H2,(H,22,24)(H,23,26)
InChIKeyXXWJIMDQEOHZFZ-UHFFFAOYSA-N
MW380.32 g/mol
LogP2.25
Rot. Bonds5

About [2-(2-benzoylhydrazinyl)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate

[2-(2-benzoylhydrazinyl)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate (PubChem CID 2086179) has the molecular formula C18H15F3N2O4 and a molecular weight of 380.32 g/mol. Its IUPAC name is [2-(2-benzoylhydrazinyl)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate.

Molecular Properties

Compound Name[2-(2-benzoylhydrazinyl)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate
PubChem CID2086179
Molecular FormulaC18H15F3N2O4
Molecular Weight380.32 g/mol
Exact Mass380.10
IUPAC Name[2-(2-benzoylhydrazinyl)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate
SMILESO=C(COC(=O)Cc1cccc(C(F)(F)F)c1)NNC(=O)c1ccccc1
InChIInChI=1S/C18H15F3N2O4/c19-18(20,21)14-8-4-5-12(9-14)10-16(25)27-11-15(24)22-23-17(26)13-6-2-1-3-7-13/h1-9H,10-11H2,(H,22,24)(H,23,26)
InChIKeyXXWJIMDQEOHZFZ-UHFFFAOYSA-N
XLogP2.25
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.32
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 [2-(2-benzoylhydrazinyl)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate?
The IUPAC name of [2-(2-benzoylhydrazinyl)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate (CID 2086179) is [2-(2-benzoylhydrazinyl)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate.
What is the SMILES notation for [2-(2-benzoylhydrazinyl)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate?
The canonical SMILES for [2-(2-benzoylhydrazinyl)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate is O=C(COC(=O)Cc1cccc(C(F)(F)F)c1)NNC(=O)c1ccccc1.
What is the InChIKey of [2-(2-benzoylhydrazinyl)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate?
The InChIKey is XXWJIMDQEOHZFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N2O4/c19-18(20,21)14-8-4-5-12(9-14)10-16(25)27-11-15(24)22-23-17(26)13-6-2-1-3-7-13/h1-9H,10-11H2,(H,22,24)(H,23,26).
What are the key properties of [2-(2-benzoylhydrazinyl)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate?
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate has a molecular weight of 380.32 g/mol, XLogP of 2.25, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-benzoylhydrazinyl)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate is sourced from PubChem (CID 2086179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).