ethyl 2-[3-(trifluoromethyl)diaziridin-3-yl]benzoate

C11H11F3N2O2 — CID 133061387

IUPACethyl 2-[3-(trifluoromethyl)diaziridin-3-yl]benzoate
SMILESCCOC(=O)c1ccccc1C1(C(F)(F)F)NN1
InChIInChI=1S/C11H11F3N2O2/c1-2-18-9(17)7-5-3-4-6-8(7)10(15-16-10)11(12,13)14/h3-6,15-16H,2H2,1H3
InChIKeyBZKFPJVBJDYJJY-UHFFFAOYSA-N
MW260.21 g/mol
LogP1.69
Rot. Bonds3

About ethyl 2-[3-(trifluoromethyl)diaziridin-3-yl]benzoate

ethyl 2-[3-(trifluoromethyl)diaziridin-3-yl]benzoate (PubChem CID 133061387) has the molecular formula C11H11F3N2O2 and a molecular weight of 260.21 g/mol. Its IUPAC name is ethyl 2-[3-(trifluoromethyl)diaziridin-3-yl]benzoate.

Molecular Properties

Compound Nameethyl 2-[3-(trifluoromethyl)diaziridin-3-yl]benzoate
PubChem CID133061387
Molecular FormulaC11H11F3N2O2
Molecular Weight260.21 g/mol
Exact Mass260.08
IUPAC Nameethyl 2-[3-(trifluoromethyl)diaziridin-3-yl]benzoate
SMILESCCOC(=O)c1ccccc1C1(C(F)(F)F)NN1
InChIInChI=1S/C11H11F3N2O2/c1-2-18-9(17)7-5-3-4-6-8(7)10(15-16-10)11(12,13)14/h3-6,15-16H,2H2,1H3
InChIKeyBZKFPJVBJDYJJY-UHFFFAOYSA-N
XLogP1.69
TPSA70.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.21
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze ethyl 2-[3-(trifluoromethyl)diaziridin-3-yl]benzoate with MolForge

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

Launch Full Analysis

Related Compounds

ethyl 9-hydroxy-9-(trifluoromethyl)fluorene-4-carboxylate
CID 59493198
ethyl 2-(1,1,2,2,2-pentafluoroethyl)benzoate
CID 53392900
2-O-amino 1-O-ethyl benzene-1,2-dicarboxylate
CID 154139708
diethyl benzene-1,2-dicarboxylate;1-phosphanylethanone
CID 174959063
cyclohexanol;diethyl benzene-1,2-dicarboxylate
CID 157482409
ethyl 2-(2-ethoxycarbonylphenoxy)benzoate
CID 142800670
diethyl benzene-1,2-dicarboxylate;isocyanic acid
CID 174879507
sodium;ethyl 2-methylbenzoate;hydride
CID 174396999
ethyl 2-hydroxybenzoate;formaldehyde
CID 158790120
azane;ethyl 2-(dimethylamino)benzoate
CID 70426390
ethyl 2-(4-fluorophenyl)benzoate
CID 43840259
ethyl 2-(1,1,2,2-tetrafluorobut-3-enyl)benzoate
CID 132822384

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(trifluoromethyl)diaziridin-3-yl]benzoate?
The IUPAC name of ethyl 2-[3-(trifluoromethyl)diaziridin-3-yl]benzoate (CID 133061387) is ethyl 2-[3-(trifluoromethyl)diaziridin-3-yl]benzoate.
What is the SMILES notation for ethyl 2-[3-(trifluoromethyl)diaziridin-3-yl]benzoate?
The canonical SMILES for ethyl 2-[3-(trifluoromethyl)diaziridin-3-yl]benzoate is CCOC(=O)c1ccccc1C1(C(F)(F)F)NN1.
What is the InChIKey of ethyl 2-[3-(trifluoromethyl)diaziridin-3-yl]benzoate?
The InChIKey is BZKFPJVBJDYJJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N2O2/c1-2-18-9(17)7-5-3-4-6-8(7)10(15-16-10)11(12,13)14/h3-6,15-16H,2H2,1H3.
What are the key properties of ethyl 2-[3-(trifluoromethyl)diaziridin-3-yl]benzoate?
ethyl 2-[3-(trifluoromethyl)diaziridin-3-yl]benzoate has a molecular weight of 260.21 g/mol, XLogP of 1.69, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(trifluoromethyl)diaziridin-3-yl]benzoate is sourced from PubChem (CID 133061387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).