6-[2,6-difluoro-4-[2-(2-fluoro-4-methylphenyl)ethynyl]phenyl]-1,2,3-trifluoronaphthalene

C25H12F6 — CID 139846720

IUPAC6-[2,6-difluoro-4-[2-(2-fluoro-4-methylphenyl)ethynyl]phenyl]-1,2,3-trifluoronaphthalene
SMILESCc1ccc(C#Cc2cc(F)c(-c3ccc4c(F)c(F)c(F)cc4c3)c(F)c2)c(F)c1
InChIInChI=1S/C25H12F6/c1-13-2-4-15(19(26)8-13)5-3-14-9-20(27)23(21(28)10-14)16-6-7-18-17(11-16)12-22(29)25(31)24(18)30/h2,4,6-12H,1H3
InChIKeyPPVOGDAMROTNBE-UHFFFAOYSA-N
MW426.36 g/mol
LogP7.05
Rot. Bonds1

About 6-[2,6-difluoro-4-[2-(2-fluoro-4-methylphenyl)ethynyl]phenyl]-1,2,3-trifluoronaphthalene

6-[2,6-difluoro-4-[2-(2-fluoro-4-methylphenyl)ethynyl]phenyl]-1,2,3-trifluoronaphthalene (PubChem CID 139846720) has the molecular formula C25H12F6 and a molecular weight of 426.36 g/mol. Its IUPAC name is 6-[2,6-difluoro-4-[2-(2-fluoro-4-methylphenyl)ethynyl]phenyl]-1,2,3-trifluoronaphthalene.

Molecular Properties

Compound Name6-[2,6-difluoro-4-[2-(2-fluoro-4-methylphenyl)ethynyl]phenyl]-1,2,3-trifluoronaphthalene
PubChem CID139846720
Molecular FormulaC25H12F6
Molecular Weight426.36 g/mol
Exact Mass426.08
IUPAC Name6-[2,6-difluoro-4-[2-(2-fluoro-4-methylphenyl)ethynyl]phenyl]-1,2,3-trifluoronaphthalene
SMILESCc1ccc(C#Cc2cc(F)c(-c3ccc4c(F)c(F)c(F)cc4c3)c(F)c2)c(F)c1
InChIInChI=1S/C25H12F6/c1-13-2-4-15(19(26)8-13)5-3-14-9-20(27)23(21(28)10-14)16-6-7-18-17(11-16)12-22(29)25(31)24(18)30/h2,4,6-12H,1H3
InChIKeyPPVOGDAMROTNBE-UHFFFAOYSA-N
XLogP7.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.36
LogP ≤ 57.05
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

6-[4-[2-(4-butyl-2-fluorophenyl)ethynyl]-2,6-difluorophenyl]-1,2,3-trifluoronaphthalene
CID 139847008
1,2,3-trifluoro-6-[2-[2-fluoro-4-(4-methylphenyl)phenyl]ethynyl]naphthalene
CID 139846553
6-[2-[4-(4-ethyl-2,6-difluorophenyl)-2-fluorophenyl]ethynyl]-1,2,3-trifluoronaphthalene
CID 139847315
1,2-difluoro-6-[2-fluoro-4-[2-(2-fluoro-4-methylphenyl)ethynyl]phenyl]naphthalene
CID 139846851
methane;1,2,3-trifluoro-5-[2-[2-fluoro-4-(4-methylphenyl)phenyl]ethynyl]benzene
CID 157198263
6-[2-[4-[2-(2,6-difluoro-4-methylphenyl)ethynyl]phenyl]ethynyl]-1,2,3-trifluoronaphthalene
CID 139858728
1-[2-[4-[2-(2,4-dimethylphenyl)ethynyl]phenyl]ethynyl]-2-fluoro-4-methylbenzene
CID 21359661
5-[2-(2-fluoro-4-methylphenyl)ethynyl]-1,2,3-trimethylbenzene
CID 20683361
6-[2-[2,6-difluoro-4-[2-(2-fluoro-4-methylphenyl)ethynyl]phenyl]ethynyl]-2,3-difluoronaphthalene
CID 139858824
6-[2-[4-(2,6-difluoro-4-propylphenyl)-2-fluorophenyl]ethynyl]-1,2-difluoronaphthalene
CID 139847057
1-[2-(2-fluoro-4-methylphenyl)ethynyl]-2,5-dimethyl-4-[2-(4-methylphenyl)ethynyl]benzene
CID 21359625
6-[2-[4-[2-(4-butylphenyl)ethynyl]-2-fluorophenyl]ethynyl]-1,2,3-trifluoronaphthalene
CID 139859425

Frequently Asked Questions

What is the IUPAC name of 6-[2,6-difluoro-4-[2-(2-fluoro-4-methylphenyl)ethynyl]phenyl]-1,2,3-trifluoronaphthalene?
The IUPAC name of 6-[2,6-difluoro-4-[2-(2-fluoro-4-methylphenyl)ethynyl]phenyl]-1,2,3-trifluoronaphthalene (CID 139846720) is 6-[2,6-difluoro-4-[2-(2-fluoro-4-methylphenyl)ethynyl]phenyl]-1,2,3-trifluoronaphthalene.
What is the SMILES notation for 6-[2,6-difluoro-4-[2-(2-fluoro-4-methylphenyl)ethynyl]phenyl]-1,2,3-trifluoronaphthalene?
The canonical SMILES for 6-[2,6-difluoro-4-[2-(2-fluoro-4-methylphenyl)ethynyl]phenyl]-1,2,3-trifluoronaphthalene is Cc1ccc(C#Cc2cc(F)c(-c3ccc4c(F)c(F)c(F)cc4c3)c(F)c2)c(F)c1.
What is the InChIKey of 6-[2,6-difluoro-4-[2-(2-fluoro-4-methylphenyl)ethynyl]phenyl]-1,2,3-trifluoronaphthalene?
The InChIKey is PPVOGDAMROTNBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H12F6/c1-13-2-4-15(19(26)8-13)5-3-14-9-20(27)23(21(28)10-14)16-6-7-18-17(11-16)12-22(29)25(31)24(18)30/h2,4,6-12H,1H3.
What are the key properties of 6-[2,6-difluoro-4-[2-(2-fluoro-4-methylphenyl)ethynyl]phenyl]-1,2,3-trifluoronaphthalene?
6-[2,6-difluoro-4-[2-(2-fluoro-4-methylphenyl)ethynyl]phenyl]-1,2,3-trifluoronaphthalene has a molecular weight of 426.36 g/mol, XLogP of 7.05, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2,6-difluoro-4-[2-(2-fluoro-4-methylphenyl)ethynyl]phenyl]-1,2,3-trifluoronaphthalene is sourced from PubChem (CID 139846720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).