1,1,1-trifluoro-N-(4-methylphenyl)-4-phenylbut-3-yn-2-imine

C17H12F3N — CID 24978072

IUPAC1,1,1-trifluoro-N-(4-methylphenyl)-4-phenylbut-3-yn-2-imine
SMILESCc1ccc(/N=C(\C#Cc2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C17H12F3N/c1-13-7-10-15(11-8-13)21-16(17(18,19)20)12-9-14-5-3-2-4-6-14/h2-8,10-11H,1H3/b21-16+
InChIKeyIMAFNSZVJCREKM-LTGZKZEYSA-N
MW287.28 g/mol
LogP4.68
Rot. Bonds1

About 1,1,1-trifluoro-N-(4-methylphenyl)-4-phenylbut-3-yn-2-imine

1,1,1-trifluoro-N-(4-methylphenyl)-4-phenylbut-3-yn-2-imine (PubChem CID 24978072) has the molecular formula C17H12F3N and a molecular weight of 287.28 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-(4-methylphenyl)-4-phenylbut-3-yn-2-imine.

Molecular Properties

Compound Name1,1,1-trifluoro-N-(4-methylphenyl)-4-phenylbut-3-yn-2-imine
PubChem CID24978072
Molecular FormulaC17H12F3N
Molecular Weight287.28 g/mol
Exact Mass287.09
IUPAC Name1,1,1-trifluoro-N-(4-methylphenyl)-4-phenylbut-3-yn-2-imine
SMILESCc1ccc(/N=C(\C#Cc2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C17H12F3N/c1-13-7-10-15(11-8-13)21-16(17(18,19)20)12-9-14-5-3-2-4-6-14/h2-8,10-11H,1H3/b21-16+
InChIKeyIMAFNSZVJCREKM-LTGZKZEYSA-N
XLogP4.68
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-(4-methylphenyl)-4-phenylbut-3-yn-2-imine?
The IUPAC name of 1,1,1-trifluoro-N-(4-methylphenyl)-4-phenylbut-3-yn-2-imine (CID 24978072) is 1,1,1-trifluoro-N-(4-methylphenyl)-4-phenylbut-3-yn-2-imine.
What is the SMILES notation for 1,1,1-trifluoro-N-(4-methylphenyl)-4-phenylbut-3-yn-2-imine?
The canonical SMILES for 1,1,1-trifluoro-N-(4-methylphenyl)-4-phenylbut-3-yn-2-imine is Cc1ccc(/N=C(\C#Cc2ccccc2)C(F)(F)F)cc1.
What is the InChIKey of 1,1,1-trifluoro-N-(4-methylphenyl)-4-phenylbut-3-yn-2-imine?
The InChIKey is IMAFNSZVJCREKM-LTGZKZEYSA-N. The full InChI is InChI=1S/C17H12F3N/c1-13-7-10-15(11-8-13)21-16(17(18,19)20)12-9-14-5-3-2-4-6-14/h2-8,10-11H,1H3/b21-16+.
What are the key properties of 1,1,1-trifluoro-N-(4-methylphenyl)-4-phenylbut-3-yn-2-imine?
1,1,1-trifluoro-N-(4-methylphenyl)-4-phenylbut-3-yn-2-imine has a molecular weight of 287.28 g/mol, XLogP of 4.68, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N-(4-methylphenyl)-4-phenylbut-3-yn-2-imine is sourced from PubChem (CID 24978072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).