ethyl 3-phenylimino-2-(trifluoromethyl)prop-2-enoate

C12H10F3NO2 — CID 23263670

IUPACethyl 3-phenylimino-2-(trifluoromethyl)prop-2-enoate
SMILESCCOC(=O)C(=C=Nc1ccccc1)C(F)(F)F
InChIInChI=1S/C12H10F3NO2/c1-2-18-11(17)10(12(13,14)15)8-16-9-6-4-3-5-7-9/h3-7H,2H2,1H3
InChIKeyFPCYHNXWBMVGKL-UHFFFAOYSA-N
MW257.21 g/mol
LogP3.04
Rot. Bonds3

About ethyl 3-phenylimino-2-(trifluoromethyl)prop-2-enoate

ethyl 3-phenylimino-2-(trifluoromethyl)prop-2-enoate (PubChem CID 23263670) has the molecular formula C12H10F3NO2 and a molecular weight of 257.21 g/mol. Its IUPAC name is ethyl 3-phenylimino-2-(trifluoromethyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-phenylimino-2-(trifluoromethyl)prop-2-enoate
PubChem CID23263670
Molecular FormulaC12H10F3NO2
Molecular Weight257.21 g/mol
Exact Mass257.07
IUPAC Nameethyl 3-phenylimino-2-(trifluoromethyl)prop-2-enoate
SMILESCCOC(=O)C(=C=Nc1ccccc1)C(F)(F)F
InChIInChI=1S/C12H10F3NO2/c1-2-18-11(17)10(12(13,14)15)8-16-9-6-4-3-5-7-9/h3-7H,2H2,1H3
InChIKeyFPCYHNXWBMVGKL-UHFFFAOYSA-N
XLogP3.04
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.21
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 3-phenylimino-2-(trifluoromethyl)prop-2-enoate 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 3-phenylimino-2-(trifluoromethyl)prop-2-enoate?
The IUPAC name of ethyl 3-phenylimino-2-(trifluoromethyl)prop-2-enoate (CID 23263670) is ethyl 3-phenylimino-2-(trifluoromethyl)prop-2-enoate.
What is the SMILES notation for ethyl 3-phenylimino-2-(trifluoromethyl)prop-2-enoate?
The canonical SMILES for ethyl 3-phenylimino-2-(trifluoromethyl)prop-2-enoate is CCOC(=O)C(=C=Nc1ccccc1)C(F)(F)F.
What is the InChIKey of ethyl 3-phenylimino-2-(trifluoromethyl)prop-2-enoate?
The InChIKey is FPCYHNXWBMVGKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3NO2/c1-2-18-11(17)10(12(13,14)15)8-16-9-6-4-3-5-7-9/h3-7H,2H2,1H3.
What are the key properties of ethyl 3-phenylimino-2-(trifluoromethyl)prop-2-enoate?
ethyl 3-phenylimino-2-(trifluoromethyl)prop-2-enoate has a molecular weight of 257.21 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-phenylimino-2-(trifluoromethyl)prop-2-enoate is sourced from PubChem (CID 23263670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).