ethyl (2E)-2-[[2-[4-chloro-2-(trifluoromethyl)phenyl]acetyl]-methylhydrazinylidene]propanoate

C15H16ClF3N2O3 — CID 172929947

IUPACethyl (2E)-2-[[2-[4-chloro-2-(trifluoromethyl)phenyl]acetyl]-methylhydrazinylidene]propanoate
SMILESCCOC(=O)/C(C)=N/N(C)C(=O)Cc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C15H16ClF3N2O3/c1-4-24-14(23)9(2)20-21(3)13(22)7-10-5-6-11(16)8-12(10)15(17,18)19/h5-6,8H,4,7H2,1-3H3/b20-9+
InChIKeyPKFIZLRCVAHZDP-AWQFTUOYSA-N
MW364.75 g/mol
LogP3.30
Rot. Bonds5

About ethyl (2E)-2-[[2-[4-chloro-2-(trifluoromethyl)phenyl]acetyl]-methylhydrazinylidene]propanoate

ethyl (2E)-2-[[2-[4-chloro-2-(trifluoromethyl)phenyl]acetyl]-methylhydrazinylidene]propanoate (PubChem CID 172929947) has the molecular formula C15H16ClF3N2O3 and a molecular weight of 364.75 g/mol. Its IUPAC name is ethyl (2E)-2-[[2-[4-chloro-2-(trifluoromethyl)phenyl]acetyl]-methylhydrazinylidene]propanoate.

Molecular Properties

Compound Nameethyl (2E)-2-[[2-[4-chloro-2-(trifluoromethyl)phenyl]acetyl]-methylhydrazinylidene]propanoate
PubChem CID172929947
Molecular FormulaC15H16ClF3N2O3
Molecular Weight364.75 g/mol
Exact Mass364.08
IUPAC Nameethyl (2E)-2-[[2-[4-chloro-2-(trifluoromethyl)phenyl]acetyl]-methylhydrazinylidene]propanoate
SMILESCCOC(=O)/C(C)=N/N(C)C(=O)Cc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C15H16ClF3N2O3/c1-4-24-14(23)9(2)20-21(3)13(22)7-10-5-6-11(16)8-12(10)15(17,18)19/h5-6,8H,4,7H2,1-3H3/b20-9+
InChIKeyPKFIZLRCVAHZDP-AWQFTUOYSA-N
XLogP3.30
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.75
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (2E)-2-[[2-[4-chloro-2-(trifluoromethyl)phenyl]acetyl]-methylhydrazinylidene]propanoate 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-[[2-[4-chloro-2-(trifluoromethyl)phenyl]acetyl]-methylhydrazinylidene]propanoate?
The IUPAC name of ethyl (2E)-2-[[2-[4-chloro-2-(trifluoromethyl)phenyl]acetyl]-methylhydrazinylidene]propanoate (CID 172929947) is ethyl (2E)-2-[[2-[4-chloro-2-(trifluoromethyl)phenyl]acetyl]-methylhydrazinylidene]propanoate.
What is the SMILES notation for ethyl (2E)-2-[[2-[4-chloro-2-(trifluoromethyl)phenyl]acetyl]-methylhydrazinylidene]propanoate?
The canonical SMILES for ethyl (2E)-2-[[2-[4-chloro-2-(trifluoromethyl)phenyl]acetyl]-methylhydrazinylidene]propanoate is CCOC(=O)/C(C)=N/N(C)C(=O)Cc1ccc(Cl)cc1C(F)(F)F.
What is the InChIKey of ethyl (2E)-2-[[2-[4-chloro-2-(trifluoromethyl)phenyl]acetyl]-methylhydrazinylidene]propanoate?
The InChIKey is PKFIZLRCVAHZDP-AWQFTUOYSA-N. The full InChI is InChI=1S/C15H16ClF3N2O3/c1-4-24-14(23)9(2)20-21(3)13(22)7-10-5-6-11(16)8-12(10)15(17,18)19/h5-6,8H,4,7H2,1-3H3/b20-9+.
What are the key properties of ethyl (2E)-2-[[2-[4-chloro-2-(trifluoromethyl)phenyl]acetyl]-methylhydrazinylidene]propanoate?
ethyl (2E)-2-[[2-[4-chloro-2-(trifluoromethyl)phenyl]acetyl]-methylhydrazinylidene]propanoate has a molecular weight of 364.75 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-[[2-[4-chloro-2-(trifluoromethyl)phenyl]acetyl]-methylhydrazinylidene]propanoate is sourced from PubChem (CID 172929947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).