2-fluoro-1-methyl-4-[4-[2-(4-methylphenyl)ethynyl]phenyl]benzene

C22H17F — CID 20683308

IUPAC2-fluoro-1-methyl-4-[4-[2-(4-methylphenyl)ethynyl]phenyl]benzene
SMILESCc1ccc(C#Cc2ccc(-c3ccc(C)c(F)c3)cc2)cc1
InChIInChI=1S/C22H17F/c1-16-3-6-18(7-4-16)8-9-19-10-13-20(14-11-19)21-12-5-17(2)22(23)15-21/h3-7,10-15H,1-2H3
InChIKeyUFEJAQUUKPNYFI-UHFFFAOYSA-N
MW300.38 g/mol
LogP5.51
Rot. Bonds1

About 2-fluoro-1-methyl-4-[4-[2-(4-methylphenyl)ethynyl]phenyl]benzene

2-fluoro-1-methyl-4-[4-[2-(4-methylphenyl)ethynyl]phenyl]benzene (PubChem CID 20683308) has the molecular formula C22H17F and a molecular weight of 300.38 g/mol. Its IUPAC name is 2-fluoro-1-methyl-4-[4-[2-(4-methylphenyl)ethynyl]phenyl]benzene.

Molecular Properties

Compound Name2-fluoro-1-methyl-4-[4-[2-(4-methylphenyl)ethynyl]phenyl]benzene
PubChem CID20683308
Molecular FormulaC22H17F
Molecular Weight300.38 g/mol
Exact Mass300.13
IUPAC Name2-fluoro-1-methyl-4-[4-[2-(4-methylphenyl)ethynyl]phenyl]benzene
SMILESCc1ccc(C#Cc2ccc(-c3ccc(C)c(F)c3)cc2)cc1
InChIInChI=1S/C22H17F/c1-16-3-6-18(7-4-16)8-9-19-10-13-20(14-11-19)21-12-5-17(2)22(23)15-21/h3-7,10-15H,1-2H3
InChIKeyUFEJAQUUKPNYFI-UHFFFAOYSA-N
XLogP5.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.38
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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-fluoro-1-methyl-4-[4-[2-(4-methylphenyl)ethynyl]phenyl]benzene?
The IUPAC name of 2-fluoro-1-methyl-4-[4-[2-(4-methylphenyl)ethynyl]phenyl]benzene (CID 20683308) is 2-fluoro-1-methyl-4-[4-[2-(4-methylphenyl)ethynyl]phenyl]benzene.
What is the SMILES notation for 2-fluoro-1-methyl-4-[4-[2-(4-methylphenyl)ethynyl]phenyl]benzene?
The canonical SMILES for 2-fluoro-1-methyl-4-[4-[2-(4-methylphenyl)ethynyl]phenyl]benzene is Cc1ccc(C#Cc2ccc(-c3ccc(C)c(F)c3)cc2)cc1.
What is the InChIKey of 2-fluoro-1-methyl-4-[4-[2-(4-methylphenyl)ethynyl]phenyl]benzene?
The InChIKey is UFEJAQUUKPNYFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F/c1-16-3-6-18(7-4-16)8-9-19-10-13-20(14-11-19)21-12-5-17(2)22(23)15-21/h3-7,10-15H,1-2H3.
What are the key properties of 2-fluoro-1-methyl-4-[4-[2-(4-methylphenyl)ethynyl]phenyl]benzene?
2-fluoro-1-methyl-4-[4-[2-(4-methylphenyl)ethynyl]phenyl]benzene has a molecular weight of 300.38 g/mol, XLogP of 5.51, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-methyl-4-[4-[2-(4-methylphenyl)ethynyl]phenyl]benzene is sourced from PubChem (CID 20683308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).