methyl (E)-5,5,5-trifluoro-4-(4-methylphenyl)iminopent-2-enoate

C13H12F3NO2 — CID 11149927

IUPACmethyl (E)-5,5,5-trifluoro-4-(4-methylphenyl)iminopent-2-enoate
SMILESCOC(=O)/C=C/C(=N/c1ccc(C)cc1)C(F)(F)F
InChIInChI=1S/C13H12F3NO2/c1-9-3-5-10(6-4-9)17-11(13(14,15)16)7-8-12(18)19-2/h3-8H,1-2H3/b8-7+,17-11-
InChIKeyLTHATKSQGSVCQD-HQFFKOPYSA-N
MW271.24 g/mol
LogP3.36
Rot. Bonds3

About methyl (E)-5,5,5-trifluoro-4-(4-methylphenyl)iminopent-2-enoate

methyl (E)-5,5,5-trifluoro-4-(4-methylphenyl)iminopent-2-enoate (PubChem CID 11149927) has the molecular formula C13H12F3NO2 and a molecular weight of 271.24 g/mol. Its IUPAC name is methyl (E)-5,5,5-trifluoro-4-(4-methylphenyl)iminopent-2-enoate.

Molecular Properties

Compound Namemethyl (E)-5,5,5-trifluoro-4-(4-methylphenyl)iminopent-2-enoate
PubChem CID11149927
Molecular FormulaC13H12F3NO2
Molecular Weight271.24 g/mol
Exact Mass271.08
IUPAC Namemethyl (E)-5,5,5-trifluoro-4-(4-methylphenyl)iminopent-2-enoate
SMILESCOC(=O)/C=C/C(=N/c1ccc(C)cc1)C(F)(F)F
InChIInChI=1S/C13H12F3NO2/c1-9-3-5-10(6-4-9)17-11(13(14,15)16)7-8-12(18)19-2/h3-8H,1-2H3/b8-7+,17-11-
InChIKeyLTHATKSQGSVCQD-HQFFKOPYSA-N
XLogP3.36
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.24
LogP ≤ 53.36
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'}

Analyze methyl (E)-5,5,5-trifluoro-4-(4-methylphenyl)iminopent-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (E)-5,5,5-trifluoro-4-(4-methylphenyl)iminopent-2-enoate?
The IUPAC name of methyl (E)-5,5,5-trifluoro-4-(4-methylphenyl)iminopent-2-enoate (CID 11149927) is methyl (E)-5,5,5-trifluoro-4-(4-methylphenyl)iminopent-2-enoate.
What is the SMILES notation for methyl (E)-5,5,5-trifluoro-4-(4-methylphenyl)iminopent-2-enoate?
The canonical SMILES for methyl (E)-5,5,5-trifluoro-4-(4-methylphenyl)iminopent-2-enoate is COC(=O)/C=C/C(=N/c1ccc(C)cc1)C(F)(F)F.
What is the InChIKey of methyl (E)-5,5,5-trifluoro-4-(4-methylphenyl)iminopent-2-enoate?
The InChIKey is LTHATKSQGSVCQD-HQFFKOPYSA-N. The full InChI is InChI=1S/C13H12F3NO2/c1-9-3-5-10(6-4-9)17-11(13(14,15)16)7-8-12(18)19-2/h3-8H,1-2H3/b8-7+,17-11-.
What are the key properties of methyl (E)-5,5,5-trifluoro-4-(4-methylphenyl)iminopent-2-enoate?
methyl (E)-5,5,5-trifluoro-4-(4-methylphenyl)iminopent-2-enoate has a molecular weight of 271.24 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-5,5,5-trifluoro-4-(4-methylphenyl)iminopent-2-enoate is sourced from PubChem (CID 11149927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).