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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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).