1-fluoro-N-methyl-1,1,4-triphenylbut-3-yn-2-amine

C23H20FN — CID 101451125

IUPAC1-fluoro-N-methyl-1,1,4-triphenylbut-3-yn-2-amine
SMILESCNC(C#Cc1ccccc1)C(F)(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H20FN/c1-25-22(18-17-19-11-5-2-6-12-19)23(24,20-13-7-3-8-14-20)21-15-9-4-10-16-21/h2-16,22,25H,1H3
InChIKeyZIXKPADJJGAZQL-UHFFFAOYSA-N
MW329.42 g/mol
LogP4.54
Rot. Bonds4

About 1-fluoro-N-methyl-1,1,4-triphenylbut-3-yn-2-amine

1-fluoro-N-methyl-1,1,4-triphenylbut-3-yn-2-amine (PubChem CID 101451125) has the molecular formula C23H20FN and a molecular weight of 329.42 g/mol. Its IUPAC name is 1-fluoro-N-methyl-1,1,4-triphenylbut-3-yn-2-amine.

Molecular Properties

Compound Name1-fluoro-N-methyl-1,1,4-triphenylbut-3-yn-2-amine
PubChem CID101451125
Molecular FormulaC23H20FN
Molecular Weight329.42 g/mol
Exact Mass329.16
IUPAC Name1-fluoro-N-methyl-1,1,4-triphenylbut-3-yn-2-amine
SMILESCNC(C#Cc1ccccc1)C(F)(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H20FN/c1-25-22(18-17-19-11-5-2-6-12-19)23(24,20-13-7-3-8-14-20)21-15-9-4-10-16-21/h2-16,22,25H,1H3
InChIKeyZIXKPADJJGAZQL-UHFFFAOYSA-N
XLogP4.54
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-N-methyl-1,1,4-triphenylbut-3-yn-2-amine?
The IUPAC name of 1-fluoro-N-methyl-1,1,4-triphenylbut-3-yn-2-amine (CID 101451125) is 1-fluoro-N-methyl-1,1,4-triphenylbut-3-yn-2-amine.
What is the SMILES notation for 1-fluoro-N-methyl-1,1,4-triphenylbut-3-yn-2-amine?
The canonical SMILES for 1-fluoro-N-methyl-1,1,4-triphenylbut-3-yn-2-amine is CNC(C#Cc1ccccc1)C(F)(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-fluoro-N-methyl-1,1,4-triphenylbut-3-yn-2-amine?
The InChIKey is ZIXKPADJJGAZQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN/c1-25-22(18-17-19-11-5-2-6-12-19)23(24,20-13-7-3-8-14-20)21-15-9-4-10-16-21/h2-16,22,25H,1H3.
What are the key properties of 1-fluoro-N-methyl-1,1,4-triphenylbut-3-yn-2-amine?
1-fluoro-N-methyl-1,1,4-triphenylbut-3-yn-2-amine has a molecular weight of 329.42 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-N-methyl-1,1,4-triphenylbut-3-yn-2-amine is sourced from PubChem (CID 101451125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).