2-[2-(3-ethynyl-5-fluorophenyl)ethynyl]benzonitrile

C17H8FN — CID 58001872

IUPAC2-[2-(3-ethynyl-5-fluorophenyl)ethynyl]benzonitrile
SMILESC#Cc1cc(F)cc(C#Cc2ccccc2C#N)c1
InChIInChI=1S/C17H8FN/c1-2-13-9-14(11-17(18)10-13)7-8-15-5-3-4-6-16(15)12-19/h1,3-6,9-11H
InChIKeyYMRDWTSWEXYLKD-UHFFFAOYSA-N
MW245.26 g/mol
LogP3.08
Rot. Bonds

About 2-[2-(3-ethynyl-5-fluorophenyl)ethynyl]benzonitrile

2-[2-(3-ethynyl-5-fluorophenyl)ethynyl]benzonitrile (PubChem CID 58001872) has the molecular formula C17H8FN and a molecular weight of 245.26 g/mol. Its IUPAC name is 2-[2-(3-ethynyl-5-fluorophenyl)ethynyl]benzonitrile.

Molecular Properties

Compound Name2-[2-(3-ethynyl-5-fluorophenyl)ethynyl]benzonitrile
PubChem CID58001872
Molecular FormulaC17H8FN
Molecular Weight245.26 g/mol
Exact Mass245.06
IUPAC Name2-[2-(3-ethynyl-5-fluorophenyl)ethynyl]benzonitrile
SMILESC#Cc1cc(F)cc(C#Cc2ccccc2C#N)c1
InChIInChI=1S/C17H8FN/c1-2-13-9-14(11-17(18)10-13)7-8-15-5-3-4-6-16(15)12-19/h1,3-6,9-11H
InChIKeyYMRDWTSWEXYLKD-UHFFFAOYSA-N
XLogP3.08
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.26
LogP ≤ 53.08
H-Bond Donors ≤ 50
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 2-[2-(3-ethynyl-5-fluorophenyl)ethynyl]benzonitrile?
The IUPAC name of 2-[2-(3-ethynyl-5-fluorophenyl)ethynyl]benzonitrile (CID 58001872) is 2-[2-(3-ethynyl-5-fluorophenyl)ethynyl]benzonitrile.
What is the SMILES notation for 2-[2-(3-ethynyl-5-fluorophenyl)ethynyl]benzonitrile?
The canonical SMILES for 2-[2-(3-ethynyl-5-fluorophenyl)ethynyl]benzonitrile is C#Cc1cc(F)cc(C#Cc2ccccc2C#N)c1.
What is the InChIKey of 2-[2-(3-ethynyl-5-fluorophenyl)ethynyl]benzonitrile?
The InChIKey is YMRDWTSWEXYLKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8FN/c1-2-13-9-14(11-17(18)10-13)7-8-15-5-3-4-6-16(15)12-19/h1,3-6,9-11H.
What are the key properties of 2-[2-(3-ethynyl-5-fluorophenyl)ethynyl]benzonitrile?
2-[2-(3-ethynyl-5-fluorophenyl)ethynyl]benzonitrile has a molecular weight of 245.26 g/mol, XLogP of 3.08, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-ethynyl-5-fluorophenyl)ethynyl]benzonitrile is sourced from PubChem (CID 58001872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).