(E)-2-cyano-N-(2-methoxyethyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide

C14H13F3N2O2 — CID 2375628

IUPAC(E)-2-cyano-N-(2-methoxyethyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCOCCNC(=O)/C(C#N)=C/c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H13F3N2O2/c1-21-6-5-19-13(20)11(9-18)7-10-3-2-4-12(8-10)14(15,16)17/h2-4,7-8H,5-6H2,1H3,(H,19,20)/b11-7+
InChIKeyHFXWWAIFTUSJOW-YRNVUSSQSA-N
MW298.26 g/mol
LogP2.37
Rot. Bonds5

About (E)-2-cyano-N-(2-methoxyethyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide

(E)-2-cyano-N-(2-methoxyethyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 2375628) has the molecular formula C14H13F3N2O2 and a molecular weight of 298.26 g/mol. Its IUPAC name is (E)-2-cyano-N-(2-methoxyethyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-(2-methoxyethyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID2375628
Molecular FormulaC14H13F3N2O2
Molecular Weight298.26 g/mol
Exact Mass298.09
IUPAC Name(E)-2-cyano-N-(2-methoxyethyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCOCCNC(=O)/C(C#N)=C/c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H13F3N2O2/c1-21-6-5-19-13(20)11(9-18)7-10-3-2-4-12(8-10)14(15,16)17/h2-4,7-8H,5-6H2,1H3,(H,19,20)/b11-7+
InChIKeyHFXWWAIFTUSJOW-YRNVUSSQSA-N
XLogP2.37
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.26
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 (E)-2-cyano-N-(2-methoxyethyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-(2-methoxyethyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide (CID 2375628) is (E)-2-cyano-N-(2-methoxyethyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-(2-methoxyethyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-(2-methoxyethyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide is COCCNC(=O)/C(C#N)=C/c1cccc(C(F)(F)F)c1.
What is the InChIKey of (E)-2-cyano-N-(2-methoxyethyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is HFXWWAIFTUSJOW-YRNVUSSQSA-N. The full InChI is InChI=1S/C14H13F3N2O2/c1-21-6-5-19-13(20)11(9-18)7-10-3-2-4-12(8-10)14(15,16)17/h2-4,7-8H,5-6H2,1H3,(H,19,20)/b11-7+.
What are the key properties of (E)-2-cyano-N-(2-methoxyethyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?
(E)-2-cyano-N-(2-methoxyethyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 298.26 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-(2-methoxyethyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 2375628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).