4-[4-[2-(2,6-difluoro-4-methoxyphenyl)ethynyl]phenyl]benzonitrile

C22H13F2NO — CID 59698409

IUPAC4-[4-[2-(2,6-difluoro-4-methoxyphenyl)ethynyl]phenyl]benzonitrile
SMILESCOc1cc(F)c(C#Cc2ccc(-c3ccc(C#N)cc3)cc2)c(F)c1
InChIInChI=1S/C22H13F2NO/c1-26-19-12-21(23)20(22(24)13-19)11-6-15-2-7-17(8-3-15)18-9-4-16(14-25)5-10-18/h2-5,7-10,12-13H,1H3
InChIKeyKNXVQMRBHJENMG-UHFFFAOYSA-N
MW345.35 g/mol
LogP4.91
Rot. Bonds2

About 4-[4-[2-(2,6-difluoro-4-methoxyphenyl)ethynyl]phenyl]benzonitrile

4-[4-[2-(2,6-difluoro-4-methoxyphenyl)ethynyl]phenyl]benzonitrile (PubChem CID 59698409) has the molecular formula C22H13F2NO and a molecular weight of 345.35 g/mol. Its IUPAC name is 4-[4-[2-(2,6-difluoro-4-methoxyphenyl)ethynyl]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[2-(2,6-difluoro-4-methoxyphenyl)ethynyl]phenyl]benzonitrile
PubChem CID59698409
Molecular FormulaC22H13F2NO
Molecular Weight345.35 g/mol
Exact Mass345.10
IUPAC Name4-[4-[2-(2,6-difluoro-4-methoxyphenyl)ethynyl]phenyl]benzonitrile
SMILESCOc1cc(F)c(C#Cc2ccc(-c3ccc(C#N)cc3)cc2)c(F)c1
InChIInChI=1S/C22H13F2NO/c1-26-19-12-21(23)20(22(24)13-19)11-6-15-2-7-17(8-3-15)18-9-4-16(14-25)5-10-18/h2-5,7-10,12-13H,1H3
InChIKeyKNXVQMRBHJENMG-UHFFFAOYSA-N
XLogP4.91
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 54.91
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 4-[4-[2-(2,6-difluoro-4-methoxyphenyl)ethynyl]phenyl]benzonitrile?
The IUPAC name of 4-[4-[2-(2,6-difluoro-4-methoxyphenyl)ethynyl]phenyl]benzonitrile (CID 59698409) is 4-[4-[2-(2,6-difluoro-4-methoxyphenyl)ethynyl]phenyl]benzonitrile.
What is the SMILES notation for 4-[4-[2-(2,6-difluoro-4-methoxyphenyl)ethynyl]phenyl]benzonitrile?
The canonical SMILES for 4-[4-[2-(2,6-difluoro-4-methoxyphenyl)ethynyl]phenyl]benzonitrile is COc1cc(F)c(C#Cc2ccc(-c3ccc(C#N)cc3)cc2)c(F)c1.
What is the InChIKey of 4-[4-[2-(2,6-difluoro-4-methoxyphenyl)ethynyl]phenyl]benzonitrile?
The InChIKey is KNXVQMRBHJENMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13F2NO/c1-26-19-12-21(23)20(22(24)13-19)11-6-15-2-7-17(8-3-15)18-9-4-16(14-25)5-10-18/h2-5,7-10,12-13H,1H3.
What are the key properties of 4-[4-[2-(2,6-difluoro-4-methoxyphenyl)ethynyl]phenyl]benzonitrile?
4-[4-[2-(2,6-difluoro-4-methoxyphenyl)ethynyl]phenyl]benzonitrile has a molecular weight of 345.35 g/mol, XLogP of 4.91, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(2,6-difluoro-4-methoxyphenyl)ethynyl]phenyl]benzonitrile is sourced from PubChem (CID 59698409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).