ethyl 3-[2-fluoro-6-(trifluoromethyl)phenyl]prop-2-enoate

C12H10F4O2 — CID 91155486

IUPACethyl 3-[2-fluoro-6-(trifluoromethyl)phenyl]prop-2-enoate
SMILESCCOC(=O)C=Cc1c(F)cccc1C(F)(F)F
InChIInChI=1S/C12H10F4O2/c1-2-18-11(17)7-6-8-9(12(14,15)16)4-3-5-10(8)13/h3-7H,2H2,1H3
InChIKeyXTBWMSZVWTVADX-UHFFFAOYSA-N
MW262.20 g/mol
LogP3.42
Rot. Bonds3

About ethyl 3-[2-fluoro-6-(trifluoromethyl)phenyl]prop-2-enoate

ethyl 3-[2-fluoro-6-(trifluoromethyl)phenyl]prop-2-enoate (PubChem CID 91155486) has the molecular formula C12H10F4O2 and a molecular weight of 262.20 g/mol. Its IUPAC name is ethyl 3-[2-fluoro-6-(trifluoromethyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[2-fluoro-6-(trifluoromethyl)phenyl]prop-2-enoate
PubChem CID91155486
Molecular FormulaC12H10F4O2
Molecular Weight262.20 g/mol
Exact Mass262.06
IUPAC Nameethyl 3-[2-fluoro-6-(trifluoromethyl)phenyl]prop-2-enoate
SMILESCCOC(=O)C=Cc1c(F)cccc1C(F)(F)F
InChIInChI=1S/C12H10F4O2/c1-2-18-11(17)7-6-8-9(12(14,15)16)4-3-5-10(8)13/h3-7H,2H2,1H3
InChIKeyXTBWMSZVWTVADX-UHFFFAOYSA-N
XLogP3.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.20
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethyl 3-[2-fluoro-6-(trifluoromethyl)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 3-[2-fluoro-6-(trifluoromethyl)phenyl]prop-2-enoate?
The IUPAC name of ethyl 3-[2-fluoro-6-(trifluoromethyl)phenyl]prop-2-enoate (CID 91155486) is ethyl 3-[2-fluoro-6-(trifluoromethyl)phenyl]prop-2-enoate.
What is the SMILES notation for ethyl 3-[2-fluoro-6-(trifluoromethyl)phenyl]prop-2-enoate?
The canonical SMILES for ethyl 3-[2-fluoro-6-(trifluoromethyl)phenyl]prop-2-enoate is CCOC(=O)C=Cc1c(F)cccc1C(F)(F)F.
What is the InChIKey of ethyl 3-[2-fluoro-6-(trifluoromethyl)phenyl]prop-2-enoate?
The InChIKey is XTBWMSZVWTVADX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F4O2/c1-2-18-11(17)7-6-8-9(12(14,15)16)4-3-5-10(8)13/h3-7H,2H2,1H3.
What are the key properties of ethyl 3-[2-fluoro-6-(trifluoromethyl)phenyl]prop-2-enoate?
ethyl 3-[2-fluoro-6-(trifluoromethyl)phenyl]prop-2-enoate has a molecular weight of 262.20 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-fluoro-6-(trifluoromethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 91155486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).