[(E)-4,4,4-trifluorobut-2-enyl] 2-diazoacetate

C6H5F3N2O2 — CID 86758742

IUPAC[(E)-4,4,4-trifluorobut-2-enyl] 2-diazoacetate
SMILES[N-]=[N+]=CC(=O)OC/C=C/C(F)(F)F
InChIInChI=1S/C6H5F3N2O2/c7-6(8,9)2-1-3-13-5(12)4-11-10/h1-2,4H,3H2/b2-1+
InChIKeyPSVKFZGZGMSKGD-OWOJBTEDSA-N
MW194.11 g/mol
LogP0.95
Rot. Bonds3

About [(E)-4,4,4-trifluorobut-2-enyl] 2-diazoacetate

[(E)-4,4,4-trifluorobut-2-enyl] 2-diazoacetate (PubChem CID 86758742) has the molecular formula C6H5F3N2O2 and a molecular weight of 194.11 g/mol. Its IUPAC name is [(E)-4,4,4-trifluorobut-2-enyl] 2-diazoacetate.

Molecular Properties

Compound Name[(E)-4,4,4-trifluorobut-2-enyl] 2-diazoacetate
PubChem CID86758742
Molecular FormulaC6H5F3N2O2
Molecular Weight194.11 g/mol
Exact Mass194.03
IUPAC Name[(E)-4,4,4-trifluorobut-2-enyl] 2-diazoacetate
SMILES[N-]=[N+]=CC(=O)OC/C=C/C(F)(F)F
InChIInChI=1S/C6H5F3N2O2/c7-6(8,9)2-1-3-13-5(12)4-11-10/h1-2,4H,3H2/b2-1+
InChIKeyPSVKFZGZGMSKGD-OWOJBTEDSA-N
XLogP0.95
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.11
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze [(E)-4,4,4-trifluorobut-2-enyl] 2-diazoacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(E)-4,4,4-trifluorobut-2-enyl] 2-diazoacetate?
The IUPAC name of [(E)-4,4,4-trifluorobut-2-enyl] 2-diazoacetate (CID 86758742) is [(E)-4,4,4-trifluorobut-2-enyl] 2-diazoacetate.
What is the SMILES notation for [(E)-4,4,4-trifluorobut-2-enyl] 2-diazoacetate?
The canonical SMILES for [(E)-4,4,4-trifluorobut-2-enyl] 2-diazoacetate is [N-]=[N+]=CC(=O)OC/C=C/C(F)(F)F.
What is the InChIKey of [(E)-4,4,4-trifluorobut-2-enyl] 2-diazoacetate?
The InChIKey is PSVKFZGZGMSKGD-OWOJBTEDSA-N. The full InChI is InChI=1S/C6H5F3N2O2/c7-6(8,9)2-1-3-13-5(12)4-11-10/h1-2,4H,3H2/b2-1+.
What are the key properties of [(E)-4,4,4-trifluorobut-2-enyl] 2-diazoacetate?
[(E)-4,4,4-trifluorobut-2-enyl] 2-diazoacetate has a molecular weight of 194.11 g/mol, XLogP of 0.95, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4,4,4-trifluorobut-2-enyl] 2-diazoacetate is sourced from PubChem (CID 86758742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).