ethyl (2E)-2-(aminomethylidene)-4,4,4-trifluoro-3-(2-methylphenyl)iminobutanoate

C14H15F3N2O2 — CID 169213357

IUPACethyl (2E)-2-(aminomethylidene)-4,4,4-trifluoro-3-(2-methylphenyl)iminobutanoate
SMILESCCOC(=O)C(=C/N)/C(=N/c1ccccc1C)C(F)(F)F
InChIInChI=1S/C14H15F3N2O2/c1-3-21-13(20)10(8-18)12(14(15,16)17)19-11-7-5-4-6-9(11)2/h4-8H,3,18H2,1-2H3/b10-8+,19-12-
InChIKeyWXIKYPAKCQMWAU-IPIBMVTLSA-N
MW300.28 g/mol
LogP3.04
Rot. Bonds4

About ethyl (2E)-2-(aminomethylidene)-4,4,4-trifluoro-3-(2-methylphenyl)iminobutanoate

ethyl (2E)-2-(aminomethylidene)-4,4,4-trifluoro-3-(2-methylphenyl)iminobutanoate (PubChem CID 169213357) has the molecular formula C14H15F3N2O2 and a molecular weight of 300.28 g/mol. Its IUPAC name is ethyl (2E)-2-(aminomethylidene)-4,4,4-trifluoro-3-(2-methylphenyl)iminobutanoate.

Molecular Properties

Compound Nameethyl (2E)-2-(aminomethylidene)-4,4,4-trifluoro-3-(2-methylphenyl)iminobutanoate
PubChem CID169213357
Molecular FormulaC14H15F3N2O2
Molecular Weight300.28 g/mol
Exact Mass300.11
IUPAC Nameethyl (2E)-2-(aminomethylidene)-4,4,4-trifluoro-3-(2-methylphenyl)iminobutanoate
SMILESCCOC(=O)C(=C/N)/C(=N/c1ccccc1C)C(F)(F)F
InChIInChI=1S/C14H15F3N2O2/c1-3-21-13(20)10(8-18)12(14(15,16)17)19-11-7-5-4-6-9(11)2/h4-8H,3,18H2,1-2H3/b10-8+,19-12-
InChIKeyWXIKYPAKCQMWAU-IPIBMVTLSA-N
XLogP3.04
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.28
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (2E)-2-(aminomethylidene)-4,4,4-trifluoro-3-(2-methylphenyl)iminobutanoate 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 (2E)-2-(aminomethylidene)-4,4,4-trifluoro-3-(2-methylphenyl)iminobutanoate?
The IUPAC name of ethyl (2E)-2-(aminomethylidene)-4,4,4-trifluoro-3-(2-methylphenyl)iminobutanoate (CID 169213357) is ethyl (2E)-2-(aminomethylidene)-4,4,4-trifluoro-3-(2-methylphenyl)iminobutanoate.
What is the SMILES notation for ethyl (2E)-2-(aminomethylidene)-4,4,4-trifluoro-3-(2-methylphenyl)iminobutanoate?
The canonical SMILES for ethyl (2E)-2-(aminomethylidene)-4,4,4-trifluoro-3-(2-methylphenyl)iminobutanoate is CCOC(=O)C(=C/N)/C(=N/c1ccccc1C)C(F)(F)F.
What is the InChIKey of ethyl (2E)-2-(aminomethylidene)-4,4,4-trifluoro-3-(2-methylphenyl)iminobutanoate?
The InChIKey is WXIKYPAKCQMWAU-IPIBMVTLSA-N. The full InChI is InChI=1S/C14H15F3N2O2/c1-3-21-13(20)10(8-18)12(14(15,16)17)19-11-7-5-4-6-9(11)2/h4-8H,3,18H2,1-2H3/b10-8+,19-12-.
What are the key properties of ethyl (2E)-2-(aminomethylidene)-4,4,4-trifluoro-3-(2-methylphenyl)iminobutanoate?
ethyl (2E)-2-(aminomethylidene)-4,4,4-trifluoro-3-(2-methylphenyl)iminobutanoate has a molecular weight of 300.28 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-(aminomethylidene)-4,4,4-trifluoro-3-(2-methylphenyl)iminobutanoate is sourced from PubChem (CID 169213357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).