4-[2-(4-fluoro-1H-1,3-diazonin-9-yl)ethynyl]-N,N-dimethylaniline

C17H16FN3 — CID 155197865

IUPAC4-[2-(4-fluoro-1H-1,3-diazonin-9-yl)ethynyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(C#Cc2ccccc(F)nc[nH]2)cc1
InChIInChI=1S/C17H16FN3/c1-21(2)16-11-8-14(9-12-16)7-10-15-5-3-4-6-17(18)20-13-19-15/h3-6,8-9,11-13H,1-2H3,(H,19,20)/b4-3-,15-5-,17-6-
InChIKeyXEJKUOUAJAVNSR-RJESCBBCSA-N
MW281.33 g/mol
LogP3.14
Rot. Bonds1

About 4-[2-(4-fluoro-1H-1,3-diazonin-9-yl)ethynyl]-N,N-dimethylaniline

4-[2-(4-fluoro-1H-1,3-diazonin-9-yl)ethynyl]-N,N-dimethylaniline (PubChem CID 155197865) has the molecular formula C17H16FN3 and a molecular weight of 281.33 g/mol. Its IUPAC name is 4-[2-(4-fluoro-1H-1,3-diazonin-9-yl)ethynyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[2-(4-fluoro-1H-1,3-diazonin-9-yl)ethynyl]-N,N-dimethylaniline
PubChem CID155197865
Molecular FormulaC17H16FN3
Molecular Weight281.33 g/mol
Exact Mass281.13
IUPAC Name4-[2-(4-fluoro-1H-1,3-diazonin-9-yl)ethynyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(C#Cc2ccccc(F)nc[nH]2)cc1
InChIInChI=1S/C17H16FN3/c1-21(2)16-11-8-14(9-12-16)7-10-15-5-3-4-6-17(18)20-13-19-15/h3-6,8-9,11-13H,1-2H3,(H,19,20)/b4-3-,15-5-,17-6-
InChIKeyXEJKUOUAJAVNSR-RJESCBBCSA-N
XLogP3.14
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 4-[2-(4-fluoro-1H-1,3-diazonin-9-yl)ethynyl]-N,N-dimethylaniline?
The IUPAC name of 4-[2-(4-fluoro-1H-1,3-diazonin-9-yl)ethynyl]-N,N-dimethylaniline (CID 155197865) is 4-[2-(4-fluoro-1H-1,3-diazonin-9-yl)ethynyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[2-(4-fluoro-1H-1,3-diazonin-9-yl)ethynyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[2-(4-fluoro-1H-1,3-diazonin-9-yl)ethynyl]-N,N-dimethylaniline is CN(C)c1ccc(C#Cc2ccccc(F)nc[nH]2)cc1.
What is the InChIKey of 4-[2-(4-fluoro-1H-1,3-diazonin-9-yl)ethynyl]-N,N-dimethylaniline?
The InChIKey is XEJKUOUAJAVNSR-RJESCBBCSA-N. The full InChI is InChI=1S/C17H16FN3/c1-21(2)16-11-8-14(9-12-16)7-10-15-5-3-4-6-17(18)20-13-19-15/h3-6,8-9,11-13H,1-2H3,(H,19,20)/b4-3-,15-5-,17-6-.
What are the key properties of 4-[2-(4-fluoro-1H-1,3-diazonin-9-yl)ethynyl]-N,N-dimethylaniline?
4-[2-(4-fluoro-1H-1,3-diazonin-9-yl)ethynyl]-N,N-dimethylaniline has a molecular weight of 281.33 g/mol, XLogP of 3.14, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-fluoro-1H-1,3-diazonin-9-yl)ethynyl]-N,N-dimethylaniline is sourced from PubChem (CID 155197865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).