ethyl 2-[[ethoxy-[2-(trifluoromethyl)phenyl]methylidene]amino]acetate

C14H16F3NO3 — CID 70539698

IUPACethyl 2-[[ethoxy-[2-(trifluoromethyl)phenyl]methylidene]amino]acetate
SMILESCCOC(=O)C/N=C(\OCC)c1ccccc1C(F)(F)F
InChIInChI=1S/C14H16F3NO3/c1-3-20-12(19)9-18-13(21-4-2)10-7-5-6-8-11(10)14(15,16)17/h5-8H,3-4,9H2,1-2H3/b18-13-
InChIKeyQSEYFPZICYWLLP-AQTBWJFISA-N
MW303.28 g/mol
LogP3.05
Rot. Bonds5

About ethyl 2-[[ethoxy-[2-(trifluoromethyl)phenyl]methylidene]amino]acetate

ethyl 2-[[ethoxy-[2-(trifluoromethyl)phenyl]methylidene]amino]acetate (PubChem CID 70539698) has the molecular formula C14H16F3NO3 and a molecular weight of 303.28 g/mol. Its IUPAC name is ethyl 2-[[ethoxy-[2-(trifluoromethyl)phenyl]methylidene]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[ethoxy-[2-(trifluoromethyl)phenyl]methylidene]amino]acetate
PubChem CID70539698
Molecular FormulaC14H16F3NO3
Molecular Weight303.28 g/mol
Exact Mass303.11
IUPAC Nameethyl 2-[[ethoxy-[2-(trifluoromethyl)phenyl]methylidene]amino]acetate
SMILESCCOC(=O)C/N=C(\OCC)c1ccccc1C(F)(F)F
InChIInChI=1S/C14H16F3NO3/c1-3-20-12(19)9-18-13(21-4-2)10-7-5-6-8-11(10)14(15,16)17/h5-8H,3-4,9H2,1-2H3/b18-13-
InChIKeyQSEYFPZICYWLLP-AQTBWJFISA-N
XLogP3.05
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[ethoxy-[2-(trifluoromethyl)phenyl]methylidene]amino]acetate?
The IUPAC name of ethyl 2-[[ethoxy-[2-(trifluoromethyl)phenyl]methylidene]amino]acetate (CID 70539698) is ethyl 2-[[ethoxy-[2-(trifluoromethyl)phenyl]methylidene]amino]acetate.
What is the SMILES notation for ethyl 2-[[ethoxy-[2-(trifluoromethyl)phenyl]methylidene]amino]acetate?
The canonical SMILES for ethyl 2-[[ethoxy-[2-(trifluoromethyl)phenyl]methylidene]amino]acetate is CCOC(=O)C/N=C(\OCC)c1ccccc1C(F)(F)F.
What is the InChIKey of ethyl 2-[[ethoxy-[2-(trifluoromethyl)phenyl]methylidene]amino]acetate?
The InChIKey is QSEYFPZICYWLLP-AQTBWJFISA-N. The full InChI is InChI=1S/C14H16F3NO3/c1-3-20-12(19)9-18-13(21-4-2)10-7-5-6-8-11(10)14(15,16)17/h5-8H,3-4,9H2,1-2H3/b18-13-.
What are the key properties of ethyl 2-[[ethoxy-[2-(trifluoromethyl)phenyl]methylidene]amino]acetate?
ethyl 2-[[ethoxy-[2-(trifluoromethyl)phenyl]methylidene]amino]acetate has a molecular weight of 303.28 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[ethoxy-[2-(trifluoromethyl)phenyl]methylidene]amino]acetate is sourced from PubChem (CID 70539698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).