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

C17H12F3NO — CID 11055795

IUPAC1,1,1-trifluoro-N-(4-methoxyphenyl)-4-phenylbut-3-yn-2-imine
SMILESCOc1ccc(/N=C(\C#Cc2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C17H12F3NO/c1-22-15-10-8-14(9-11-15)21-16(17(18,19)20)12-7-13-5-3-2-4-6-13/h2-6,8-11H,1H3/b21-16+
InChIKeyGYUFELQXEDKRKE-LTGZKZEYSA-N
MW303.28 g/mol
LogP4.38
Rot. Bonds2

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

1,1,1-trifluoro-N-(4-methoxyphenyl)-4-phenylbut-3-yn-2-imine (PubChem CID 11055795) has the molecular formula C17H12F3NO and a molecular weight of 303.28 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-(4-methoxyphenyl)-4-phenylbut-3-yn-2-imine.

Molecular Properties

Compound Name1,1,1-trifluoro-N-(4-methoxyphenyl)-4-phenylbut-3-yn-2-imine
PubChem CID11055795
Molecular FormulaC17H12F3NO
Molecular Weight303.28 g/mol
Exact Mass303.09
IUPAC Name1,1,1-trifluoro-N-(4-methoxyphenyl)-4-phenylbut-3-yn-2-imine
SMILESCOc1ccc(/N=C(\C#Cc2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C17H12F3NO/c1-22-15-10-8-14(9-11-15)21-16(17(18,19)20)12-7-13-5-3-2-4-6-13/h2-6,8-11H,1H3/b21-16+
InChIKeyGYUFELQXEDKRKE-LTGZKZEYSA-N
XLogP4.38
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-methoxyphenyl)-4-phenylbut-3-yn-2-imine?
The IUPAC name of 1,1,1-trifluoro-N-(4-methoxyphenyl)-4-phenylbut-3-yn-2-imine (CID 11055795) is 1,1,1-trifluoro-N-(4-methoxyphenyl)-4-phenylbut-3-yn-2-imine.
What is the SMILES notation for 1,1,1-trifluoro-N-(4-methoxyphenyl)-4-phenylbut-3-yn-2-imine?
The canonical SMILES for 1,1,1-trifluoro-N-(4-methoxyphenyl)-4-phenylbut-3-yn-2-imine is COc1ccc(/N=C(\C#Cc2ccccc2)C(F)(F)F)cc1.
What is the InChIKey of 1,1,1-trifluoro-N-(4-methoxyphenyl)-4-phenylbut-3-yn-2-imine?
The InChIKey is GYUFELQXEDKRKE-LTGZKZEYSA-N. The full InChI is InChI=1S/C17H12F3NO/c1-22-15-10-8-14(9-11-15)21-16(17(18,19)20)12-7-13-5-3-2-4-6-13/h2-6,8-11H,1H3/b21-16+.
What are the key properties of 1,1,1-trifluoro-N-(4-methoxyphenyl)-4-phenylbut-3-yn-2-imine?
1,1,1-trifluoro-N-(4-methoxyphenyl)-4-phenylbut-3-yn-2-imine has a molecular weight of 303.28 g/mol, XLogP of 4.38, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N-(4-methoxyphenyl)-4-phenylbut-3-yn-2-imine is sourced from PubChem (CID 11055795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).