ethyl 2-[[4-(trifluoromethyl)phenyl]methylideneamino]acetate

C12H12F3NO2 — CID 11010696

IUPACethyl 2-[[4-(trifluoromethyl)phenyl]methylideneamino]acetate
SMILESCCOC(=O)C/N=C/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H12F3NO2/c1-2-18-11(17)8-16-7-9-3-5-10(6-4-9)12(13,14)15/h3-7H,2,8H2,1H3/b16-7+
InChIKeyJXGTTXGVMPVKLL-FRKPEAEDSA-N
MW259.23 g/mol
LogP2.69
Rot. Bonds4

About ethyl 2-[[4-(trifluoromethyl)phenyl]methylideneamino]acetate

ethyl 2-[[4-(trifluoromethyl)phenyl]methylideneamino]acetate (PubChem CID 11010696) has the molecular formula C12H12F3NO2 and a molecular weight of 259.23 g/mol. Its IUPAC name is ethyl 2-[[4-(trifluoromethyl)phenyl]methylideneamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[4-(trifluoromethyl)phenyl]methylideneamino]acetate
PubChem CID11010696
Molecular FormulaC12H12F3NO2
Molecular Weight259.23 g/mol
Exact Mass259.08
IUPAC Nameethyl 2-[[4-(trifluoromethyl)phenyl]methylideneamino]acetate
SMILESCCOC(=O)C/N=C/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H12F3NO2/c1-2-18-11(17)8-16-7-9-3-5-10(6-4-9)12(13,14)15/h3-7H,2,8H2,1H3/b16-7+
InChIKeyJXGTTXGVMPVKLL-FRKPEAEDSA-N
XLogP2.69
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.23
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze ethyl 2-[[4-(trifluoromethyl)phenyl]methylideneamino]acetate 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 ethyl 2-[[4-(trifluoromethyl)phenyl]methylideneamino]acetate?
The IUPAC name of ethyl 2-[[4-(trifluoromethyl)phenyl]methylideneamino]acetate (CID 11010696) is ethyl 2-[[4-(trifluoromethyl)phenyl]methylideneamino]acetate.
What is the SMILES notation for ethyl 2-[[4-(trifluoromethyl)phenyl]methylideneamino]acetate?
The canonical SMILES for ethyl 2-[[4-(trifluoromethyl)phenyl]methylideneamino]acetate is CCOC(=O)C/N=C/c1ccc(C(F)(F)F)cc1.
What is the InChIKey of ethyl 2-[[4-(trifluoromethyl)phenyl]methylideneamino]acetate?
The InChIKey is JXGTTXGVMPVKLL-FRKPEAEDSA-N. The full InChI is InChI=1S/C12H12F3NO2/c1-2-18-11(17)8-16-7-9-3-5-10(6-4-9)12(13,14)15/h3-7H,2,8H2,1H3/b16-7+.
What are the key properties of ethyl 2-[[4-(trifluoromethyl)phenyl]methylideneamino]acetate?
ethyl 2-[[4-(trifluoromethyl)phenyl]methylideneamino]acetate has a molecular weight of 259.23 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-(trifluoromethyl)phenyl]methylideneamino]acetate is sourced from PubChem (CID 11010696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).