2-fluoro-4-[2-(3-fluoro-4-methylphenyl)ethynyl]-1-(2-phenylethynyl)benzene

C23H14F2 — CID 59927833

IUPAC2-fluoro-4-[2-(3-fluoro-4-methylphenyl)ethynyl]-1-(2-phenylethynyl)benzene
SMILESCc1ccc(C#Cc2ccc(C#Cc3ccccc3)c(F)c2)cc1F
InChIInChI=1S/C23H14F2/c1-17-7-8-19(15-22(17)24)9-10-20-12-14-21(23(25)16-20)13-11-18-5-3-2-4-6-18/h2-8,12,14-16H,1H3
InChIKeySDZXIHLFZOPBNY-UHFFFAOYSA-N
MW328.36 g/mol
LogP5.07
Rot. Bonds

About 2-fluoro-4-[2-(3-fluoro-4-methylphenyl)ethynyl]-1-(2-phenylethynyl)benzene

2-fluoro-4-[2-(3-fluoro-4-methylphenyl)ethynyl]-1-(2-phenylethynyl)benzene (PubChem CID 59927833) has the molecular formula C23H14F2 and a molecular weight of 328.36 g/mol. Its IUPAC name is 2-fluoro-4-[2-(3-fluoro-4-methylphenyl)ethynyl]-1-(2-phenylethynyl)benzene.

Molecular Properties

Compound Name2-fluoro-4-[2-(3-fluoro-4-methylphenyl)ethynyl]-1-(2-phenylethynyl)benzene
PubChem CID59927833
Molecular FormulaC23H14F2
Molecular Weight328.36 g/mol
Exact Mass328.11
IUPAC Name2-fluoro-4-[2-(3-fluoro-4-methylphenyl)ethynyl]-1-(2-phenylethynyl)benzene
SMILESCc1ccc(C#Cc2ccc(C#Cc3ccccc3)c(F)c2)cc1F
InChIInChI=1S/C23H14F2/c1-17-7-8-19(15-22(17)24)9-10-20-12-14-21(23(25)16-20)13-11-18-5-3-2-4-6-18/h2-8,12,14-16H,1H3
InChIKeySDZXIHLFZOPBNY-UHFFFAOYSA-N
XLogP5.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.36
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-[2-(4-ethylphenyl)ethynyl]-2-fluoro-4-[2-(3-fluoro-4-methylphenyl)ethynyl]benzene
CID 22112309
2-fluoro-1-[2-[4-[2-(3-fluoro-4-methylphenyl)ethynyl]-3-methylphenyl]ethynyl]-4-methylbenzene;1-[2-(2-fluoro-4-methylphenyl)ethynyl]-4-[2-(3-fluoro-4-methylphenyl)ethynyl]-2-methylbenzene
CID 91546955
2-fluoro-1-[2-(3-fluoro-4-methylphenyl)ethynyl]-4-[2-(4-propylphenyl)ethynyl]benzene
CID 22112209
1-[2-(4-butylphenyl)ethynyl]-2-fluoro-4-[2-(3-fluoro-4-methylphenyl)ethynyl]benzene
CID 22112213
1,3-difluoro-5-methyl-2-[2-[3-methyl-4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]benzene;2-fluoro-1-methyl-4-[2-[3-methyl-4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]benzene
CID 91320701
1-[2-[4-[2-(2,4-dimethylphenyl)ethynyl]phenyl]ethynyl]-2-fluoro-4-methylbenzene
CID 21359661
1-[2-(2-fluoro-4-methylphenyl)ethynyl]-2,5-dimethyl-4-[2-(4-methylphenyl)ethynyl]benzene
CID 21359625
2-fluoro-1-methyl-4-[2-(4-propylphenyl)ethynyl]benzene
CID 123846615
2-fluoro-4-(2-phenylethynyl)aniline
CID 68753540
5-[2-(3-fluoro-4-methylphenyl)ethynyl]-1,3-dimethoxy-2-[2-(4-methylphenyl)ethynyl]benzene
CID 21360204
2-fluoro-1-methyl-4-[4-[2-(4-methylphenyl)ethynyl]phenyl]benzene
CID 20683308
1-[2-(4-bromophenyl)ethynyl]-2-fluoro-4-methylbenzene
CID 22922848

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[2-(3-fluoro-4-methylphenyl)ethynyl]-1-(2-phenylethynyl)benzene?
The IUPAC name of 2-fluoro-4-[2-(3-fluoro-4-methylphenyl)ethynyl]-1-(2-phenylethynyl)benzene (CID 59927833) is 2-fluoro-4-[2-(3-fluoro-4-methylphenyl)ethynyl]-1-(2-phenylethynyl)benzene.
What is the SMILES notation for 2-fluoro-4-[2-(3-fluoro-4-methylphenyl)ethynyl]-1-(2-phenylethynyl)benzene?
The canonical SMILES for 2-fluoro-4-[2-(3-fluoro-4-methylphenyl)ethynyl]-1-(2-phenylethynyl)benzene is Cc1ccc(C#Cc2ccc(C#Cc3ccccc3)c(F)c2)cc1F.
What is the InChIKey of 2-fluoro-4-[2-(3-fluoro-4-methylphenyl)ethynyl]-1-(2-phenylethynyl)benzene?
The InChIKey is SDZXIHLFZOPBNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F2/c1-17-7-8-19(15-22(17)24)9-10-20-12-14-21(23(25)16-20)13-11-18-5-3-2-4-6-18/h2-8,12,14-16H,1H3.
What are the key properties of 2-fluoro-4-[2-(3-fluoro-4-methylphenyl)ethynyl]-1-(2-phenylethynyl)benzene?
2-fluoro-4-[2-(3-fluoro-4-methylphenyl)ethynyl]-1-(2-phenylethynyl)benzene has a molecular weight of 328.36 g/mol, XLogP of 5.07, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[2-(3-fluoro-4-methylphenyl)ethynyl]-1-(2-phenylethynyl)benzene is sourced from PubChem (CID 59927833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).