4-(3-fluoroazetidin-1-yl)benzonitrile

C10H9FN2 — CID 105436418

IUPAC4-(3-fluoroazetidin-1-yl)benzonitrile
SMILESN#Cc1ccc(N2CC(F)C2)cc1
InChIInChI=1S/C10H9FN2/c11-9-6-13(7-9)10-3-1-8(5-12)2-4-10/h1-4,9H,6-7H2
InChIKeyPNZKGEVHDARQID-UHFFFAOYSA-N
MW176.19 g/mol
LogP1.72
Rot. Bonds1

About 4-(3-fluoroazetidin-1-yl)benzonitrile

4-(3-fluoroazetidin-1-yl)benzonitrile (PubChem CID 105436418) has the molecular formula C10H9FN2 and a molecular weight of 176.19 g/mol. Its IUPAC name is 4-(3-fluoroazetidin-1-yl)benzonitrile.

Molecular Properties

Compound Name4-(3-fluoroazetidin-1-yl)benzonitrile
PubChem CID105436418
Molecular FormulaC10H9FN2
Molecular Weight176.19 g/mol
Exact Mass176.07
IUPAC Name4-(3-fluoroazetidin-1-yl)benzonitrile
SMILESN#Cc1ccc(N2CC(F)C2)cc1
InChIInChI=1S/C10H9FN2/c11-9-6-13(7-9)10-3-1-8(5-12)2-4-10/h1-4,9H,6-7H2
InChIKeyPNZKGEVHDARQID-UHFFFAOYSA-N
XLogP1.72
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.19
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(3-fluoroazetidin-1-yl)benzonitrile?
The IUPAC name of 4-(3-fluoroazetidin-1-yl)benzonitrile (CID 105436418) is 4-(3-fluoroazetidin-1-yl)benzonitrile.
What is the SMILES notation for 4-(3-fluoroazetidin-1-yl)benzonitrile?
The canonical SMILES for 4-(3-fluoroazetidin-1-yl)benzonitrile is N#Cc1ccc(N2CC(F)C2)cc1.
What is the InChIKey of 4-(3-fluoroazetidin-1-yl)benzonitrile?
The InChIKey is PNZKGEVHDARQID-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9FN2/c11-9-6-13(7-9)10-3-1-8(5-12)2-4-10/h1-4,9H,6-7H2.
What are the key properties of 4-(3-fluoroazetidin-1-yl)benzonitrile?
4-(3-fluoroazetidin-1-yl)benzonitrile has a molecular weight of 176.19 g/mol, XLogP of 1.72, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluoroazetidin-1-yl)benzonitrile is sourced from PubChem (CID 105436418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).