ethyl 2-cyano-3-[2-(trifluoromethoxy)anilino]prop-2-enoate

C13H11F3N2O3 — CID 5238583

IUPACethyl 2-cyano-3-[2-(trifluoromethoxy)anilino]prop-2-enoate
SMILESCCOC(=O)C(C#N)=CNc1ccccc1OC(F)(F)F
InChIInChI=1S/C13H11F3N2O3/c1-2-20-12(19)9(7-17)8-18-10-5-3-4-6-11(10)21-13(14,15)16/h3-6,8,18H,2H2,1H3
InChIKeyDPOCJGUGTIDADA-UHFFFAOYSA-N
MW300.24 g/mol
LogP2.97
Rot. Bonds5

About ethyl 2-cyano-3-[2-(trifluoromethoxy)anilino]prop-2-enoate

ethyl 2-cyano-3-[2-(trifluoromethoxy)anilino]prop-2-enoate (PubChem CID 5238583) has the molecular formula C13H11F3N2O3 and a molecular weight of 300.24 g/mol. Its IUPAC name is ethyl 2-cyano-3-[2-(trifluoromethoxy)anilino]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-cyano-3-[2-(trifluoromethoxy)anilino]prop-2-enoate
PubChem CID5238583
Molecular FormulaC13H11F3N2O3
Molecular Weight300.24 g/mol
Exact Mass300.07
IUPAC Nameethyl 2-cyano-3-[2-(trifluoromethoxy)anilino]prop-2-enoate
SMILESCCOC(=O)C(C#N)=CNc1ccccc1OC(F)(F)F
InChIInChI=1S/C13H11F3N2O3/c1-2-20-12(19)9(7-17)8-18-10-5-3-4-6-11(10)21-13(14,15)16/h3-6,8,18H,2H2,1H3
InChIKeyDPOCJGUGTIDADA-UHFFFAOYSA-N
XLogP2.97
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.24
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-3-[2-(trifluoromethoxy)anilino]prop-2-enoate?
The IUPAC name of ethyl 2-cyano-3-[2-(trifluoromethoxy)anilino]prop-2-enoate (CID 5238583) is ethyl 2-cyano-3-[2-(trifluoromethoxy)anilino]prop-2-enoate.
What is the SMILES notation for ethyl 2-cyano-3-[2-(trifluoromethoxy)anilino]prop-2-enoate?
The canonical SMILES for ethyl 2-cyano-3-[2-(trifluoromethoxy)anilino]prop-2-enoate is CCOC(=O)C(C#N)=CNc1ccccc1OC(F)(F)F.
What is the InChIKey of ethyl 2-cyano-3-[2-(trifluoromethoxy)anilino]prop-2-enoate?
The InChIKey is DPOCJGUGTIDADA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O3/c1-2-20-12(19)9(7-17)8-18-10-5-3-4-6-11(10)21-13(14,15)16/h3-6,8,18H,2H2,1H3.
What are the key properties of ethyl 2-cyano-3-[2-(trifluoromethoxy)anilino]prop-2-enoate?
ethyl 2-cyano-3-[2-(trifluoromethoxy)anilino]prop-2-enoate has a molecular weight of 300.24 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-3-[2-(trifluoromethoxy)anilino]prop-2-enoate is sourced from PubChem (CID 5238583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).