1-[5-[N-(4-fluorophenyl)-C-methylcarbonimidoyl]thiophen-2-yl]-N-[4-(trifluoromethyl)phenyl]ethanimine

C21H16F4N2S — CID 20701862

IUPAC1-[5-[N-(4-fluorophenyl)-C-methylcarbonimidoyl]thiophen-2-yl]-N-[4-(trifluoromethyl)phenyl]ethanimine
SMILESC/C(=N\c1ccc(F)cc1)c1ccc(/C(C)=N/c2ccc(C(F)(F)F)cc2)s1
InChIInChI=1S/C21H16F4N2S/c1-13(26-17-7-3-15(4-8-17)21(23,24)25)19-11-12-20(28-19)14(2)27-18-9-5-16(22)6-10-18/h3-12H,1-2H3/b26-13+,27-14+
InChIKeyACSNXYWLNHOETB-BMNRKXRESA-N
MW404.43 g/mol
LogP7.19
Rot. Bonds4

About 1-[5-[N-(4-fluorophenyl)-C-methylcarbonimidoyl]thiophen-2-yl]-N-[4-(trifluoromethyl)phenyl]ethanimine

1-[5-[N-(4-fluorophenyl)-C-methylcarbonimidoyl]thiophen-2-yl]-N-[4-(trifluoromethyl)phenyl]ethanimine (PubChem CID 20701862) has the molecular formula C21H16F4N2S and a molecular weight of 404.43 g/mol. Its IUPAC name is 1-[5-[N-(4-fluorophenyl)-C-methylcarbonimidoyl]thiophen-2-yl]-N-[4-(trifluoromethyl)phenyl]ethanimine.

Molecular Properties

Compound Name1-[5-[N-(4-fluorophenyl)-C-methylcarbonimidoyl]thiophen-2-yl]-N-[4-(trifluoromethyl)phenyl]ethanimine
PubChem CID20701862
Molecular FormulaC21H16F4N2S
Molecular Weight404.43 g/mol
Exact Mass404.10
IUPAC Name1-[5-[N-(4-fluorophenyl)-C-methylcarbonimidoyl]thiophen-2-yl]-N-[4-(trifluoromethyl)phenyl]ethanimine
SMILESC/C(=N\c1ccc(F)cc1)c1ccc(/C(C)=N/c2ccc(C(F)(F)F)cc2)s1
InChIInChI=1S/C21H16F4N2S/c1-13(26-17-7-3-15(4-8-17)21(23,24)25)19-11-12-20(28-19)14(2)27-18-9-5-16(22)6-10-18/h3-12H,1-2H3/b26-13+,27-14+
InChIKeyACSNXYWLNHOETB-BMNRKXRESA-N
XLogP7.19
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.43
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[N-(4-fluorophenyl)-C-methylcarbonimidoyl]thiophen-2-yl]-N-[4-(trifluoromethyl)phenyl]ethanimine?
The IUPAC name of 1-[5-[N-(4-fluorophenyl)-C-methylcarbonimidoyl]thiophen-2-yl]-N-[4-(trifluoromethyl)phenyl]ethanimine (CID 20701862) is 1-[5-[N-(4-fluorophenyl)-C-methylcarbonimidoyl]thiophen-2-yl]-N-[4-(trifluoromethyl)phenyl]ethanimine.
What is the SMILES notation for 1-[5-[N-(4-fluorophenyl)-C-methylcarbonimidoyl]thiophen-2-yl]-N-[4-(trifluoromethyl)phenyl]ethanimine?
The canonical SMILES for 1-[5-[N-(4-fluorophenyl)-C-methylcarbonimidoyl]thiophen-2-yl]-N-[4-(trifluoromethyl)phenyl]ethanimine is C/C(=N\c1ccc(F)cc1)c1ccc(/C(C)=N/c2ccc(C(F)(F)F)cc2)s1.
What is the InChIKey of 1-[5-[N-(4-fluorophenyl)-C-methylcarbonimidoyl]thiophen-2-yl]-N-[4-(trifluoromethyl)phenyl]ethanimine?
The InChIKey is ACSNXYWLNHOETB-BMNRKXRESA-N. The full InChI is InChI=1S/C21H16F4N2S/c1-13(26-17-7-3-15(4-8-17)21(23,24)25)19-11-12-20(28-19)14(2)27-18-9-5-16(22)6-10-18/h3-12H,1-2H3/b26-13+,27-14+.
What are the key properties of 1-[5-[N-(4-fluorophenyl)-C-methylcarbonimidoyl]thiophen-2-yl]-N-[4-(trifluoromethyl)phenyl]ethanimine?
1-[5-[N-(4-fluorophenyl)-C-methylcarbonimidoyl]thiophen-2-yl]-N-[4-(trifluoromethyl)phenyl]ethanimine has a molecular weight of 404.43 g/mol, XLogP of 7.19, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[N-(4-fluorophenyl)-C-methylcarbonimidoyl]thiophen-2-yl]-N-[4-(trifluoromethyl)phenyl]ethanimine is sourced from PubChem (CID 20701862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).