1,2,3-trifluoro-5-[2-[4-(2-fluoro-4-methylphenyl)phenyl]ethynyl]benzene

C21H12F4 — CID 22886253

IUPAC1,2,3-trifluoro-5-[2-[4-(2-fluoro-4-methylphenyl)phenyl]ethynyl]benzene
SMILESCc1ccc(-c2ccc(C#Cc3cc(F)c(F)c(F)c3)cc2)c(F)c1
InChIInChI=1S/C21H12F4/c1-13-2-9-17(18(22)10-13)16-7-5-14(6-8-16)3-4-15-11-19(23)21(25)20(24)12-15/h2,5-12H,1H3
InChIKeyUPMCFYYDKALFLC-UHFFFAOYSA-N
MW340.32 g/mol
LogP5.62
Rot. Bonds1

About 1,2,3-trifluoro-5-[2-[4-(2-fluoro-4-methylphenyl)phenyl]ethynyl]benzene

1,2,3-trifluoro-5-[2-[4-(2-fluoro-4-methylphenyl)phenyl]ethynyl]benzene (PubChem CID 22886253) has the molecular formula C21H12F4 and a molecular weight of 340.32 g/mol. Its IUPAC name is 1,2,3-trifluoro-5-[2-[4-(2-fluoro-4-methylphenyl)phenyl]ethynyl]benzene.

Molecular Properties

Compound Name1,2,3-trifluoro-5-[2-[4-(2-fluoro-4-methylphenyl)phenyl]ethynyl]benzene
PubChem CID22886253
Molecular FormulaC21H12F4
Molecular Weight340.32 g/mol
Exact Mass340.09
IUPAC Name1,2,3-trifluoro-5-[2-[4-(2-fluoro-4-methylphenyl)phenyl]ethynyl]benzene
SMILESCc1ccc(-c2ccc(C#Cc3cc(F)c(F)c(F)c3)cc2)c(F)c1
InChIInChI=1S/C21H12F4/c1-13-2-9-17(18(22)10-13)16-7-5-14(6-8-16)3-4-15-11-19(23)21(25)20(24)12-15/h2,5-12H,1H3
InChIKeyUPMCFYYDKALFLC-UHFFFAOYSA-N
XLogP5.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.32
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-1-[4-[2-(3-fluoro-4-methylphenyl)ethynyl]phenyl]-4-methylbenzene
CID 20683303
4-(2-fluoro-4-methylphenyl)benzonitrile
CID 18724351
1,2,3-trifluoro-5-[2-fluoro-4-[2-fluoro-4-[2-[2-fluoro-6-methyl-4-(4-methylphenyl)phenyl]ethynyl]phenyl]phenyl]benzene
CID 134376185
1,3-difluoro-5-[2-[2-fluoro-4-(4-methylphenyl)phenyl]ethynyl]-2-methylbenzene;1,3-difluoro-2-methyl-5-[2-[4-(4-methylphenyl)phenyl]ethenyl]benzene;1,3-difluoro-2-methyl-5-[2-[4-(4-methylphenyl)phenyl]ethynyl]benzene;2-fluoro-4-methyl-1-[4-[2-(4-methylphenyl)ethynyl]phenyl]benzene
CID 159569443
2-fluoro-4-methyl-1-[4-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]phenyl]benzene
CID 139764838
1,2,3-trifluoro-5-[2-fluoro-4-[4-(4-methylphenyl)phenyl]phenyl]benzene
CID 59814115
1,2,3-trifluoro-5-[2-fluoro-4-[4-(4-methylphenyl)phenyl]phenyl]benzene
CID 158177832
1,2-difluoro-6-[2-fluoro-4-[2-(2-fluoro-4-methylphenyl)ethynyl]phenyl]naphthalene
CID 139846851
2,3-difluoro-1-[4-[2-(2-fluoro-4-methylphenyl)ethynyl]phenyl]-4-methoxybenzene
CID 70820083
methane;1,2,3-trifluoro-5-[2-[2-fluoro-4-(4-methylphenyl)phenyl]ethynyl]benzene
CID 157198263
2-(3,4-difluorophenyl)-1,3-difluoro-5-[2-[2-fluoro-4-[2-fluoro-4-(2-fluoro-4-methylphenyl)phenyl]-6-methylphenyl]ethynyl]benzene
CID 134375965
2-[difluoro-[3-fluoro-5-methyl-4-[2-(3,4,5-trifluorophenyl)ethynyl]phenoxy]methyl]-1,3-difluoro-5-(2-fluoro-4-methylphenyl)benzene
CID 162612873

Frequently Asked Questions

What is the IUPAC name of 1,2,3-trifluoro-5-[2-[4-(2-fluoro-4-methylphenyl)phenyl]ethynyl]benzene?
The IUPAC name of 1,2,3-trifluoro-5-[2-[4-(2-fluoro-4-methylphenyl)phenyl]ethynyl]benzene (CID 22886253) is 1,2,3-trifluoro-5-[2-[4-(2-fluoro-4-methylphenyl)phenyl]ethynyl]benzene.
What is the SMILES notation for 1,2,3-trifluoro-5-[2-[4-(2-fluoro-4-methylphenyl)phenyl]ethynyl]benzene?
The canonical SMILES for 1,2,3-trifluoro-5-[2-[4-(2-fluoro-4-methylphenyl)phenyl]ethynyl]benzene is Cc1ccc(-c2ccc(C#Cc3cc(F)c(F)c(F)c3)cc2)c(F)c1.
What is the InChIKey of 1,2,3-trifluoro-5-[2-[4-(2-fluoro-4-methylphenyl)phenyl]ethynyl]benzene?
The InChIKey is UPMCFYYDKALFLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12F4/c1-13-2-9-17(18(22)10-13)16-7-5-14(6-8-16)3-4-15-11-19(23)21(25)20(24)12-15/h2,5-12H,1H3.
What are the key properties of 1,2,3-trifluoro-5-[2-[4-(2-fluoro-4-methylphenyl)phenyl]ethynyl]benzene?
1,2,3-trifluoro-5-[2-[4-(2-fluoro-4-methylphenyl)phenyl]ethynyl]benzene has a molecular weight of 340.32 g/mol, XLogP of 5.62, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trifluoro-5-[2-[4-(2-fluoro-4-methylphenyl)phenyl]ethynyl]benzene is sourced from PubChem (CID 22886253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).