ethyl (E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoate

C12H11F3O3 — CID 10491553

IUPACethyl (E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C12H11F3O3/c1-2-17-11(16)8-5-9-3-6-10(7-4-9)18-12(13,14)15/h3-8H,2H2,1H3/b8-5+
InChIKeyPIENLWFNVBLMOO-VMPITWQZSA-N
MW260.21 g/mol
LogP3.16
Rot. Bonds4

About ethyl (E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoate

ethyl (E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoate (PubChem CID 10491553) has the molecular formula C12H11F3O3 and a molecular weight of 260.21 g/mol. Its IUPAC name is ethyl (E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoate
PubChem CID10491553
Molecular FormulaC12H11F3O3
Molecular Weight260.21 g/mol
Exact Mass260.07
IUPAC Nameethyl (E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C12H11F3O3/c1-2-17-11(16)8-5-9-3-6-10(7-4-9)18-12(13,14)15/h3-8H,2H2,1H3/b8-5+
InChIKeyPIENLWFNVBLMOO-VMPITWQZSA-N
XLogP3.16
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.21
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl (E)-3-[4-(trifluoromethoxy)phenyl]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 (E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoate (CID 10491553) is ethyl (E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoate is CCOC(=O)/C=C/c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of ethyl (E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoate?
The InChIKey is PIENLWFNVBLMOO-VMPITWQZSA-N. The full InChI is InChI=1S/C12H11F3O3/c1-2-17-11(16)8-5-9-3-6-10(7-4-9)18-12(13,14)15/h3-8H,2H2,1H3/b8-5+.
What are the key properties of ethyl (E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoate?
ethyl (E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoate has a molecular weight of 260.21 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoate is sourced from PubChem (CID 10491553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).