methyl 5,5,5-trifluoro-4-(4-methylphenyl)iminopent-2-ynoate

C13H10F3NO2 — CID 134989577

IUPACmethyl 5,5,5-trifluoro-4-(4-methylphenyl)iminopent-2-ynoate
SMILESCOC(=O)C#C/C(=N\c1ccc(C)cc1)C(F)(F)F
InChIInChI=1S/C13H10F3NO2/c1-9-3-5-10(6-4-9)17-11(13(14,15)16)7-8-12(18)19-2/h3-6H,1-2H3/b17-11+
InChIKeyJNNUALCLCSHCTE-GZTJUZNOSA-N
MW269.22 g/mol
LogP2.81
Rot. Bonds1

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

methyl 5,5,5-trifluoro-4-(4-methylphenyl)iminopent-2-ynoate (PubChem CID 134989577) has the molecular formula C13H10F3NO2 and a molecular weight of 269.22 g/mol. Its IUPAC name is methyl 5,5,5-trifluoro-4-(4-methylphenyl)iminopent-2-ynoate.

Molecular Properties

Compound Namemethyl 5,5,5-trifluoro-4-(4-methylphenyl)iminopent-2-ynoate
PubChem CID134989577
Molecular FormulaC13H10F3NO2
Molecular Weight269.22 g/mol
Exact Mass269.07
IUPAC Namemethyl 5,5,5-trifluoro-4-(4-methylphenyl)iminopent-2-ynoate
SMILESCOC(=O)C#C/C(=N\c1ccc(C)cc1)C(F)(F)F
InChIInChI=1S/C13H10F3NO2/c1-9-3-5-10(6-4-9)17-11(13(14,15)16)7-8-12(18)19-2/h3-6H,1-2H3/b17-11+
InChIKeyJNNUALCLCSHCTE-GZTJUZNOSA-N
XLogP2.81
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.22
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5,5,5-trifluoro-4-(4-methylphenyl)iminopent-2-ynoate?
The IUPAC name of methyl 5,5,5-trifluoro-4-(4-methylphenyl)iminopent-2-ynoate (CID 134989577) is methyl 5,5,5-trifluoro-4-(4-methylphenyl)iminopent-2-ynoate.
What is the SMILES notation for methyl 5,5,5-trifluoro-4-(4-methylphenyl)iminopent-2-ynoate?
The canonical SMILES for methyl 5,5,5-trifluoro-4-(4-methylphenyl)iminopent-2-ynoate is COC(=O)C#C/C(=N\c1ccc(C)cc1)C(F)(F)F.
What is the InChIKey of methyl 5,5,5-trifluoro-4-(4-methylphenyl)iminopent-2-ynoate?
The InChIKey is JNNUALCLCSHCTE-GZTJUZNOSA-N. The full InChI is InChI=1S/C13H10F3NO2/c1-9-3-5-10(6-4-9)17-11(13(14,15)16)7-8-12(18)19-2/h3-6H,1-2H3/b17-11+.
What are the key properties of methyl 5,5,5-trifluoro-4-(4-methylphenyl)iminopent-2-ynoate?
methyl 5,5,5-trifluoro-4-(4-methylphenyl)iminopent-2-ynoate has a molecular weight of 269.22 g/mol, XLogP of 2.81, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5,5,5-trifluoro-4-(4-methylphenyl)iminopent-2-ynoate is sourced from PubChem (CID 134989577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).