2-[2-[1-(3,5-dichlorophenyl)-3-fluoroazetidin-3-yl]ethynyl]pyridine

C16H11Cl2FN2 — CID 86291421

IUPAC2-[2-[1-(3,5-dichlorophenyl)-3-fluoroazetidin-3-yl]ethynyl]pyridine
SMILESFC1(C#Cc2ccccn2)CN(c2cc(Cl)cc(Cl)c2)C1
InChIInChI=1S/C16H11Cl2FN2/c17-12-7-13(18)9-15(8-12)21-10-16(19,11-21)5-4-14-3-1-2-6-20-14/h1-3,6-9H,10-11H2
InChIKeyBOCLLHJITKINJI-UHFFFAOYSA-N
MW321.18 g/mol
LogP3.97
Rot. Bonds1

About 2-[2-[1-(3,5-dichlorophenyl)-3-fluoroazetidin-3-yl]ethynyl]pyridine

2-[2-[1-(3,5-dichlorophenyl)-3-fluoroazetidin-3-yl]ethynyl]pyridine (PubChem CID 86291421) has the molecular formula C16H11Cl2FN2 and a molecular weight of 321.18 g/mol. Its IUPAC name is 2-[2-[1-(3,5-dichlorophenyl)-3-fluoroazetidin-3-yl]ethynyl]pyridine.

Molecular Properties

Compound Name2-[2-[1-(3,5-dichlorophenyl)-3-fluoroazetidin-3-yl]ethynyl]pyridine
PubChem CID86291421
Molecular FormulaC16H11Cl2FN2
Molecular Weight321.18 g/mol
Exact Mass320.03
IUPAC Name2-[2-[1-(3,5-dichlorophenyl)-3-fluoroazetidin-3-yl]ethynyl]pyridine
SMILESFC1(C#Cc2ccccn2)CN(c2cc(Cl)cc(Cl)c2)C1
InChIInChI=1S/C16H11Cl2FN2/c17-12-7-13(18)9-15(8-12)21-10-16(19,11-21)5-4-14-3-1-2-6-20-14/h1-3,6-9H,10-11H2
InChIKeyBOCLLHJITKINJI-UHFFFAOYSA-N
XLogP3.97
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.18
LogP ≤ 53.97
H-Bond Donors ≤ 50
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 2-[2-[1-(3,5-dichlorophenyl)-3-fluoroazetidin-3-yl]ethynyl]pyridine?
The IUPAC name of 2-[2-[1-(3,5-dichlorophenyl)-3-fluoroazetidin-3-yl]ethynyl]pyridine (CID 86291421) is 2-[2-[1-(3,5-dichlorophenyl)-3-fluoroazetidin-3-yl]ethynyl]pyridine.
What is the SMILES notation for 2-[2-[1-(3,5-dichlorophenyl)-3-fluoroazetidin-3-yl]ethynyl]pyridine?
The canonical SMILES for 2-[2-[1-(3,5-dichlorophenyl)-3-fluoroazetidin-3-yl]ethynyl]pyridine is FC1(C#Cc2ccccn2)CN(c2cc(Cl)cc(Cl)c2)C1.
What is the InChIKey of 2-[2-[1-(3,5-dichlorophenyl)-3-fluoroazetidin-3-yl]ethynyl]pyridine?
The InChIKey is BOCLLHJITKINJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl2FN2/c17-12-7-13(18)9-15(8-12)21-10-16(19,11-21)5-4-14-3-1-2-6-20-14/h1-3,6-9H,10-11H2.
What are the key properties of 2-[2-[1-(3,5-dichlorophenyl)-3-fluoroazetidin-3-yl]ethynyl]pyridine?
2-[2-[1-(3,5-dichlorophenyl)-3-fluoroazetidin-3-yl]ethynyl]pyridine has a molecular weight of 321.18 g/mol, XLogP of 3.97, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-(3,5-dichlorophenyl)-3-fluoroazetidin-3-yl]ethynyl]pyridine is sourced from PubChem (CID 86291421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).