2-fluoro-1-[4-[2-(3-fluoro-4-methylphenyl)ethynyl]phenyl]-4-methylbenzene

C22H16F2 — CID 20683303

IUPAC2-fluoro-1-[4-[2-(3-fluoro-4-methylphenyl)ethynyl]phenyl]-4-methylbenzene
SMILESCc1ccc(-c2ccc(C#Cc3ccc(C)c(F)c3)cc2)c(F)c1
InChIInChI=1S/C22H16F2/c1-15-3-12-20(22(24)13-15)19-10-8-17(9-11-19)6-7-18-5-4-16(2)21(23)14-18/h3-5,8-14H,1-2H3
InChIKeyZADCMXRGGTUTQN-UHFFFAOYSA-N
MW318.37 g/mol
LogP5.65
Rot. Bonds1

About 2-fluoro-1-[4-[2-(3-fluoro-4-methylphenyl)ethynyl]phenyl]-4-methylbenzene

2-fluoro-1-[4-[2-(3-fluoro-4-methylphenyl)ethynyl]phenyl]-4-methylbenzene (PubChem CID 20683303) has the molecular formula C22H16F2 and a molecular weight of 318.37 g/mol. Its IUPAC name is 2-fluoro-1-[4-[2-(3-fluoro-4-methylphenyl)ethynyl]phenyl]-4-methylbenzene.

Molecular Properties

Compound Name2-fluoro-1-[4-[2-(3-fluoro-4-methylphenyl)ethynyl]phenyl]-4-methylbenzene
PubChem CID20683303
Molecular FormulaC22H16F2
Molecular Weight318.37 g/mol
Exact Mass318.12
IUPAC Name2-fluoro-1-[4-[2-(3-fluoro-4-methylphenyl)ethynyl]phenyl]-4-methylbenzene
SMILESCc1ccc(-c2ccc(C#Cc3ccc(C)c(F)c3)cc2)c(F)c1
InChIInChI=1S/C22H16F2/c1-15-3-12-20(22(24)13-15)19-10-8-17(9-11-19)6-7-18-5-4-16(2)21(23)14-18/h3-5,8-14H,1-2H3
InChIKeyZADCMXRGGTUTQN-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

1,2,3-trifluoro-5-[2-[4-(2-fluoro-4-methylphenyl)phenyl]ethynyl]benzene
CID 22886253
2-fluoro-1-(2-fluoro-4-methylphenyl)-4-methylbenzene;2-fluoro-1-methyl-4-(4-methylphenyl)benzene;2-fluoro-4-methyl-1-(4-methylphenyl)benzene
CID 144612336
2-fluoro-1-methyl-4-[4-[2-(4-methylphenyl)ethynyl]phenyl]benzene
CID 20683308
4-(2-fluoro-4-methylphenyl)benzonitrile
CID 18724351
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
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-fluoro-2-[2-[3-fluoro-4-[4-(2-fluoro-4-methylphenyl)phenyl]phenyl]ethynyl]-3-methyl-5-(4-propylphenyl)benzene
CID 134378005
5-[2-(3-fluoro-4-methylphenyl)ethynyl]-1,3-dimethoxy-2-[2-(4-methylphenyl)ethynyl]benzene
CID 21360204
2-fluoro-4-methyl-1-[4-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]phenyl]benzene
CID 139764838
carbanide;2-fluoro-1,4-dimethylbenzene;bis(1,4-xylene);yttrium
CID 159178199
2-fluoro-1,4-dimethylbenzene;methane
CID 157153921
2-fluoro-1,4-dimethylbenzene;hydrochloride
CID 143804441

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-[4-[2-(3-fluoro-4-methylphenyl)ethynyl]phenyl]-4-methylbenzene?
The IUPAC name of 2-fluoro-1-[4-[2-(3-fluoro-4-methylphenyl)ethynyl]phenyl]-4-methylbenzene (CID 20683303) is 2-fluoro-1-[4-[2-(3-fluoro-4-methylphenyl)ethynyl]phenyl]-4-methylbenzene.
What is the SMILES notation for 2-fluoro-1-[4-[2-(3-fluoro-4-methylphenyl)ethynyl]phenyl]-4-methylbenzene?
The canonical SMILES for 2-fluoro-1-[4-[2-(3-fluoro-4-methylphenyl)ethynyl]phenyl]-4-methylbenzene is Cc1ccc(-c2ccc(C#Cc3ccc(C)c(F)c3)cc2)c(F)c1.
What is the InChIKey of 2-fluoro-1-[4-[2-(3-fluoro-4-methylphenyl)ethynyl]phenyl]-4-methylbenzene?
The InChIKey is ZADCMXRGGTUTQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F2/c1-15-3-12-20(22(24)13-15)19-10-8-17(9-11-19)6-7-18-5-4-16(2)21(23)14-18/h3-5,8-14H,1-2H3.
What are the key properties of 2-fluoro-1-[4-[2-(3-fluoro-4-methylphenyl)ethynyl]phenyl]-4-methylbenzene?
2-fluoro-1-[4-[2-(3-fluoro-4-methylphenyl)ethynyl]phenyl]-4-methylbenzene 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-fluoro-1-[4-[2-(3-fluoro-4-methylphenyl)ethynyl]phenyl]-4-methylbenzene is sourced from PubChem (CID 20683303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).