ethyl 2-cyano-4,4,4-trifluoro-3-(4-methylanilino)but-2-enoate

C14H13F3N2O2 — CID 134811599

IUPACethyl 2-cyano-4,4,4-trifluoro-3-(4-methylanilino)but-2-enoate
SMILESCCOC(=O)C(C#N)=C(Nc1ccc(C)cc1)C(F)(F)F
InChIInChI=1S/C14H13F3N2O2/c1-3-21-13(20)11(8-18)12(14(15,16)17)19-10-6-4-9(2)5-7-10/h4-7,19H,3H2,1-2H3
InChIKeyNYWMEPARNOGBKN-UHFFFAOYSA-N
MW298.26 g/mol
LogP3.31
Rot. Bonds4

About ethyl 2-cyano-4,4,4-trifluoro-3-(4-methylanilino)but-2-enoate

ethyl 2-cyano-4,4,4-trifluoro-3-(4-methylanilino)but-2-enoate (PubChem CID 134811599) has the molecular formula C14H13F3N2O2 and a molecular weight of 298.26 g/mol. Its IUPAC name is ethyl 2-cyano-4,4,4-trifluoro-3-(4-methylanilino)but-2-enoate.

Molecular Properties

Compound Nameethyl 2-cyano-4,4,4-trifluoro-3-(4-methylanilino)but-2-enoate
PubChem CID134811599
Molecular FormulaC14H13F3N2O2
Molecular Weight298.26 g/mol
Exact Mass298.09
IUPAC Nameethyl 2-cyano-4,4,4-trifluoro-3-(4-methylanilino)but-2-enoate
SMILESCCOC(=O)C(C#N)=C(Nc1ccc(C)cc1)C(F)(F)F
InChIInChI=1S/C14H13F3N2O2/c1-3-21-13(20)11(8-18)12(14(15,16)17)19-10-6-4-9(2)5-7-10/h4-7,19H,3H2,1-2H3
InChIKeyNYWMEPARNOGBKN-UHFFFAOYSA-N
XLogP3.31
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.26
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-4,4,4-trifluoro-3-(4-methylanilino)but-2-enoate?
The IUPAC name of ethyl 2-cyano-4,4,4-trifluoro-3-(4-methylanilino)but-2-enoate (CID 134811599) is ethyl 2-cyano-4,4,4-trifluoro-3-(4-methylanilino)but-2-enoate.
What is the SMILES notation for ethyl 2-cyano-4,4,4-trifluoro-3-(4-methylanilino)but-2-enoate?
The canonical SMILES for ethyl 2-cyano-4,4,4-trifluoro-3-(4-methylanilino)but-2-enoate is CCOC(=O)C(C#N)=C(Nc1ccc(C)cc1)C(F)(F)F.
What is the InChIKey of ethyl 2-cyano-4,4,4-trifluoro-3-(4-methylanilino)but-2-enoate?
The InChIKey is NYWMEPARNOGBKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O2/c1-3-21-13(20)11(8-18)12(14(15,16)17)19-10-6-4-9(2)5-7-10/h4-7,19H,3H2,1-2H3.
What are the key properties of ethyl 2-cyano-4,4,4-trifluoro-3-(4-methylanilino)but-2-enoate?
ethyl 2-cyano-4,4,4-trifluoro-3-(4-methylanilino)but-2-enoate has a molecular weight of 298.26 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-4,4,4-trifluoro-3-(4-methylanilino)but-2-enoate is sourced from PubChem (CID 134811599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).