ethyl (E)-4,4,4-trifluoro-2-(methyliminomethyl)-3-phenylbut-2-enoate

C14H14F3NO2 — CID 163796822

IUPACethyl (E)-4,4,4-trifluoro-2-(methyliminomethyl)-3-phenylbut-2-enoate
SMILESCCOC(=O)C(/C=N/C)=C(\c1ccccc1)C(F)(F)F
InChIInChI=1S/C14H14F3NO2/c1-3-20-13(19)11(9-18-2)12(14(15,16)17)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3/b12-11+,18-9+
InChIKeyNBNGNHCWOOEBOL-YEUDOZOASA-N
MW285.27 g/mol
LogP3.27
Rot. Bonds4

About ethyl (E)-4,4,4-trifluoro-2-(methyliminomethyl)-3-phenylbut-2-enoate

ethyl (E)-4,4,4-trifluoro-2-(methyliminomethyl)-3-phenylbut-2-enoate (PubChem CID 163796822) has the molecular formula C14H14F3NO2 and a molecular weight of 285.27 g/mol. Its IUPAC name is ethyl (E)-4,4,4-trifluoro-2-(methyliminomethyl)-3-phenylbut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4,4,4-trifluoro-2-(methyliminomethyl)-3-phenylbut-2-enoate
PubChem CID163796822
Molecular FormulaC14H14F3NO2
Molecular Weight285.27 g/mol
Exact Mass285.10
IUPAC Nameethyl (E)-4,4,4-trifluoro-2-(methyliminomethyl)-3-phenylbut-2-enoate
SMILESCCOC(=O)C(/C=N/C)=C(\c1ccccc1)C(F)(F)F
InChIInChI=1S/C14H14F3NO2/c1-3-20-13(19)11(9-18-2)12(14(15,16)17)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3/b12-11+,18-9+
InChIKeyNBNGNHCWOOEBOL-YEUDOZOASA-N
XLogP3.27
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.27
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 (E)-4,4,4-trifluoro-2-(methyliminomethyl)-3-phenylbut-2-enoate?
The IUPAC name of ethyl (E)-4,4,4-trifluoro-2-(methyliminomethyl)-3-phenylbut-2-enoate (CID 163796822) is ethyl (E)-4,4,4-trifluoro-2-(methyliminomethyl)-3-phenylbut-2-enoate.
What is the SMILES notation for ethyl (E)-4,4,4-trifluoro-2-(methyliminomethyl)-3-phenylbut-2-enoate?
The canonical SMILES for ethyl (E)-4,4,4-trifluoro-2-(methyliminomethyl)-3-phenylbut-2-enoate is CCOC(=O)C(/C=N/C)=C(\c1ccccc1)C(F)(F)F.
What is the InChIKey of ethyl (E)-4,4,4-trifluoro-2-(methyliminomethyl)-3-phenylbut-2-enoate?
The InChIKey is NBNGNHCWOOEBOL-YEUDOZOASA-N. The full InChI is InChI=1S/C14H14F3NO2/c1-3-20-13(19)11(9-18-2)12(14(15,16)17)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3/b12-11+,18-9+.
What are the key properties of ethyl (E)-4,4,4-trifluoro-2-(methyliminomethyl)-3-phenylbut-2-enoate?
ethyl (E)-4,4,4-trifluoro-2-(methyliminomethyl)-3-phenylbut-2-enoate has a molecular weight of 285.27 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4,4,4-trifluoro-2-(methyliminomethyl)-3-phenylbut-2-enoate is sourced from PubChem (CID 163796822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).