6-[4-[2-(2,6-difluoro-4-methylphenyl)ethynyl]-2-fluorophenyl]-1,2,3,8-tetrafluoronaphthalene

C25H11F7 — CID 139846854

IUPAC6-[4-[2-(2,6-difluoro-4-methylphenyl)ethynyl]-2-fluorophenyl]-1,2,3,8-tetrafluoronaphthalene
SMILESCc1cc(F)c(C#Cc2ccc(-c3cc(F)c4c(F)c(F)c(F)cc4c3)c(F)c2)c(F)c1
InChIInChI=1S/C25H11F7/c1-12-6-18(26)17(19(27)7-12)5-3-13-2-4-16(20(28)8-13)14-9-15-11-22(30)24(31)25(32)23(15)21(29)10-14/h2,4,6-11H,1H3
InChIKeyFLCXIJWFZOLNAP-UHFFFAOYSA-N
MW444.35 g/mol
LogP7.19
Rot. Bonds1

About 6-[4-[2-(2,6-difluoro-4-methylphenyl)ethynyl]-2-fluorophenyl]-1,2,3,8-tetrafluoronaphthalene

6-[4-[2-(2,6-difluoro-4-methylphenyl)ethynyl]-2-fluorophenyl]-1,2,3,8-tetrafluoronaphthalene (PubChem CID 139846854) has the molecular formula C25H11F7 and a molecular weight of 444.35 g/mol. Its IUPAC name is 6-[4-[2-(2,6-difluoro-4-methylphenyl)ethynyl]-2-fluorophenyl]-1,2,3,8-tetrafluoronaphthalene.

Molecular Properties

Compound Name6-[4-[2-(2,6-difluoro-4-methylphenyl)ethynyl]-2-fluorophenyl]-1,2,3,8-tetrafluoronaphthalene
PubChem CID139846854
Molecular FormulaC25H11F7
Molecular Weight444.35 g/mol
Exact Mass444.07
IUPAC Name6-[4-[2-(2,6-difluoro-4-methylphenyl)ethynyl]-2-fluorophenyl]-1,2,3,8-tetrafluoronaphthalene
SMILESCc1cc(F)c(C#Cc2ccc(-c3cc(F)c4c(F)c(F)c(F)cc4c3)c(F)c2)c(F)c1
InChIInChI=1S/C25H11F7/c1-12-6-18(26)17(19(27)7-12)5-3-13-2-4-16(20(28)8-13)14-9-15-11-22(30)24(31)25(32)23(15)21(29)10-14/h2,4,6-11H,1H3
InChIKeyFLCXIJWFZOLNAP-UHFFFAOYSA-N
XLogP7.19
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.35
LogP ≤ 57.19
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-[2-[2,6-difluoro-4-(2-fluoro-4-heptylphenyl)phenyl]ethynyl]-1,2,3,8-tetrafluoronaphthalene
CID 139847325
[4-[4-[4-[2-[2-ethyl-6-fluoro-4-(1,3,8-trifluoro-6-methylnaphthalen-2-yl)phenyl]ethynyl]-2-fluorophenyl]-2-fluorophenyl]-2,6-difluorophenyl]-pentafluoro-λ6-sulfane
CID 134376554
6-[2-[4-[2-(2,6-difluoro-4-methylphenyl)ethynyl]phenyl]ethynyl]-1,2,3-trifluoronaphthalene
CID 139858728
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
6-[2-[4-[2-(2,6-difluoro-4-methylphenyl)ethynyl]-2,6-difluorophenyl]ethynyl]-2,3-difluoronaphthalene
CID 139857546
6-[2-[4-[2-(2,6-difluoro-4-methylphenyl)ethynyl]phenyl]ethynyl]-2,3-difluoronaphthalene
CID 139858828
6-[2-[4-[2-(2,6-difluoro-4-methylphenyl)ethyl]-2,6-difluorophenyl]ethynyl]-1,2,3-trifluoronaphthalene
CID 139859161
1,2,3-trifluoro-5-[2-[4-(2-fluoro-4-methylphenyl)phenyl]ethynyl]benzene
CID 22886253
1,2,3,8-tetrafluoro-6-[2-[2-fluoro-4-(2-fluoro-4-propylphenyl)phenyl]ethynyl]naphthalene
CID 139846620
2-[2-[4-(2,6-difluoro-4-methylphenyl)-2,6-difluorophenyl]ethynyl]-6-fluoronaphthalene
CID 139859144
6-[[2,6-difluoro-4-[2-fluoro-4-[2-(2-fluoro-4,6-dimethylphenyl)ethynyl]phenyl]phenyl]-difluoromethoxy]-2-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]-1,3-difluoronaphthalene
CID 134376503
2-[2-[4-(4-ethylphenyl)-3-fluorophenyl]ethynyl]-1,3-difluoro-5-propylbenzene
CID 67683089

Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-(2,6-difluoro-4-methylphenyl)ethynyl]-2-fluorophenyl]-1,2,3,8-tetrafluoronaphthalene?
The IUPAC name of 6-[4-[2-(2,6-difluoro-4-methylphenyl)ethynyl]-2-fluorophenyl]-1,2,3,8-tetrafluoronaphthalene (CID 139846854) is 6-[4-[2-(2,6-difluoro-4-methylphenyl)ethynyl]-2-fluorophenyl]-1,2,3,8-tetrafluoronaphthalene.
What is the SMILES notation for 6-[4-[2-(2,6-difluoro-4-methylphenyl)ethynyl]-2-fluorophenyl]-1,2,3,8-tetrafluoronaphthalene?
The canonical SMILES for 6-[4-[2-(2,6-difluoro-4-methylphenyl)ethynyl]-2-fluorophenyl]-1,2,3,8-tetrafluoronaphthalene is Cc1cc(F)c(C#Cc2ccc(-c3cc(F)c4c(F)c(F)c(F)cc4c3)c(F)c2)c(F)c1.
What is the InChIKey of 6-[4-[2-(2,6-difluoro-4-methylphenyl)ethynyl]-2-fluorophenyl]-1,2,3,8-tetrafluoronaphthalene?
The InChIKey is FLCXIJWFZOLNAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H11F7/c1-12-6-18(26)17(19(27)7-12)5-3-13-2-4-16(20(28)8-13)14-9-15-11-22(30)24(31)25(32)23(15)21(29)10-14/h2,4,6-11H,1H3.
What are the key properties of 6-[4-[2-(2,6-difluoro-4-methylphenyl)ethynyl]-2-fluorophenyl]-1,2,3,8-tetrafluoronaphthalene?
6-[4-[2-(2,6-difluoro-4-methylphenyl)ethynyl]-2-fluorophenyl]-1,2,3,8-tetrafluoronaphthalene has a molecular weight of 444.35 g/mol, XLogP of 7.19, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2-(2,6-difluoro-4-methylphenyl)ethynyl]-2-fluorophenyl]-1,2,3,8-tetrafluoronaphthalene is sourced from PubChem (CID 139846854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).