2,3-difluoro-1-methyl-4-[2-[4-(4-methylphenyl)phenyl]ethynyl]benzene

C22H16F2 — CID 69096697

IUPAC2,3-difluoro-1-methyl-4-[2-[4-(4-methylphenyl)phenyl]ethynyl]benzene
SMILESCc1ccc(-c2ccc(C#Cc3ccc(C)c(F)c3F)cc2)cc1
InChIInChI=1S/C22H16F2/c1-15-3-9-18(10-4-15)19-12-6-17(7-13-19)8-14-20-11-5-16(2)21(23)22(20)24/h3-7,9-13H,1-2H3
InChIKeyIAVDAOTYKRAHJA-UHFFFAOYSA-N
MW318.37 g/mol
LogP5.65
Rot. Bonds1

About 2,3-difluoro-1-methyl-4-[2-[4-(4-methylphenyl)phenyl]ethynyl]benzene

2,3-difluoro-1-methyl-4-[2-[4-(4-methylphenyl)phenyl]ethynyl]benzene (PubChem CID 69096697) has the molecular formula C22H16F2 and a molecular weight of 318.37 g/mol. Its IUPAC name is 2,3-difluoro-1-methyl-4-[2-[4-(4-methylphenyl)phenyl]ethynyl]benzene.

Molecular Properties

Compound Name2,3-difluoro-1-methyl-4-[2-[4-(4-methylphenyl)phenyl]ethynyl]benzene
PubChem CID69096697
Molecular FormulaC22H16F2
Molecular Weight318.37 g/mol
Exact Mass318.12
IUPAC Name2,3-difluoro-1-methyl-4-[2-[4-(4-methylphenyl)phenyl]ethynyl]benzene
SMILESCc1ccc(-c2ccc(C#Cc3ccc(C)c(F)c3F)cc2)cc1
InChIInChI=1S/C22H16F2/c1-15-3-9-18(10-4-15)19-12-6-17(7-13-19)8-14-20-11-5-16(2)21(23)22(20)24/h3-7,9-13H,1-2H3
InChIKeyIAVDAOTYKRAHJA-UHFFFAOYSA-N
XLogP5.65
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.37
LogP ≤ 55.65
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-[2-(4-ethylphenyl)ethynyl]phenyl]ethynyl]-2,3-difluoro-4-methylbenzene
CID 22112244
2-fluoro-1-methyl-4-[4-[2-(4-methylphenyl)ethynyl]phenyl]benzene
CID 20683308
1-[2-(2-fluoro-4-methylphenyl)ethynyl]-2,5-dimethyl-4-[2-(4-methylphenyl)ethynyl]benzene
CID 21359625
methane;1,2,3-trifluoro-5-[2-[2-fluoro-4-(4-methylphenyl)phenyl]ethynyl]benzene
CID 157198263
1-[2-[4-[2-(2,4-dimethylphenyl)ethynyl]phenyl]ethynyl]-2-fluoro-4-methylbenzene
CID 21359661
1-methyl-4-[2-[2-[2-[2-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]phenyl]ethynyl]benzene
CID 25058797
CID 21359979
CID 21359979
2-fluoro-1-[2-[4-(4-methylphenyl)phenyl]ethynyl]-4-propylbenzene
CID 163541849
2-[2-[4-[2-(2-fluoro-4-methylphenyl)ethynyl]phenyl]ethynyl]-1,3,5-trimethylbenzene;1,3,5-trimethyl-2-[2-[4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]benzene
CID 91012737
5-[2-(2-fluoro-4-methylphenyl)ethynyl]-1,3-dimethyl-2-[2-(4-methylphenyl)ethynyl]benzene
CID 21360172
1-[2-(3,5-difluoro-4-methylphenyl)ethynyl]-2,5-dimethyl-4-[2-(4-methylphenyl)ethynyl]benzene
CID 21359640
1-(2,3-difluoro-4-methoxyphenyl)-2,3-difluoro-4-[2-(4-methylphenyl)ethynyl]benzene;1-(2,3-difluoro-4-methylphenyl)-2,3-difluoro-4-[2-(4-methylphenyl)ethynyl]benzene;1,8,10,10-tetrafluoro-7-methoxy-2-[2-(4-methylphenyl)ethynyl]-9H-phenanthrene;1,8,10,10-tetrafluoro-7-methyl-2-[2-(4-methylphenyl)ethynyl]-9H-phenanthrene
CID 157170029

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1-methyl-4-[2-[4-(4-methylphenyl)phenyl]ethynyl]benzene?
The IUPAC name of 2,3-difluoro-1-methyl-4-[2-[4-(4-methylphenyl)phenyl]ethynyl]benzene (CID 69096697) is 2,3-difluoro-1-methyl-4-[2-[4-(4-methylphenyl)phenyl]ethynyl]benzene.
What is the SMILES notation for 2,3-difluoro-1-methyl-4-[2-[4-(4-methylphenyl)phenyl]ethynyl]benzene?
The canonical SMILES for 2,3-difluoro-1-methyl-4-[2-[4-(4-methylphenyl)phenyl]ethynyl]benzene is Cc1ccc(-c2ccc(C#Cc3ccc(C)c(F)c3F)cc2)cc1.
What is the InChIKey of 2,3-difluoro-1-methyl-4-[2-[4-(4-methylphenyl)phenyl]ethynyl]benzene?
The InChIKey is IAVDAOTYKRAHJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F2/c1-15-3-9-18(10-4-15)19-12-6-17(7-13-19)8-14-20-11-5-16(2)21(23)22(20)24/h3-7,9-13H,1-2H3.
What are the key properties of 2,3-difluoro-1-methyl-4-[2-[4-(4-methylphenyl)phenyl]ethynyl]benzene?
2,3-difluoro-1-methyl-4-[2-[4-(4-methylphenyl)phenyl]ethynyl]benzene has a molecular weight of 318.37 g/mol, XLogP of 5.65, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-1-methyl-4-[2-[4-(4-methylphenyl)phenyl]ethynyl]benzene is sourced from PubChem (CID 69096697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).