6-[2-[4-[2-(4-ethyl-2-fluorophenyl)ethynyl]phenyl]ethynyl]-1,2-difluoronaphthalene

C28H17F3 — CID 139857447

IUPAC6-[2-[4-[2-(4-ethyl-2-fluorophenyl)ethynyl]phenyl]ethynyl]-1,2-difluoronaphthalene
SMILESCCc1ccc(C#Cc2ccc(C#Cc3ccc4c(F)c(F)ccc4c3)cc2)c(F)c1
InChIInChI=1S/C28H17F3/c1-2-19-9-12-23(27(30)18-19)13-10-21-5-3-20(4-6-21)7-8-22-11-15-25-24(17-22)14-16-26(29)28(25)31/h3-6,9,11-12,14-18H,2H2,1H3
InChIKeyWUCXTUUFVSMKRV-UHFFFAOYSA-N
MW410.44 g/mol
LogP6.62
Rot. Bonds1

About 6-[2-[4-[2-(4-ethyl-2-fluorophenyl)ethynyl]phenyl]ethynyl]-1,2-difluoronaphthalene

6-[2-[4-[2-(4-ethyl-2-fluorophenyl)ethynyl]phenyl]ethynyl]-1,2-difluoronaphthalene (PubChem CID 139857447) has the molecular formula C28H17F3 and a molecular weight of 410.44 g/mol. Its IUPAC name is 6-[2-[4-[2-(4-ethyl-2-fluorophenyl)ethynyl]phenyl]ethynyl]-1,2-difluoronaphthalene.

Molecular Properties

Compound Name6-[2-[4-[2-(4-ethyl-2-fluorophenyl)ethynyl]phenyl]ethynyl]-1,2-difluoronaphthalene
PubChem CID139857447
Molecular FormulaC28H17F3
Molecular Weight410.44 g/mol
Exact Mass410.13
IUPAC Name6-[2-[4-[2-(4-ethyl-2-fluorophenyl)ethynyl]phenyl]ethynyl]-1,2-difluoronaphthalene
SMILESCCc1ccc(C#Cc2ccc(C#Cc3ccc4c(F)c(F)ccc4c3)cc2)c(F)c1
InChIInChI=1S/C28H17F3/c1-2-19-9-12-23(27(30)18-19)13-10-21-5-3-20(4-6-21)7-8-22-11-15-25-24(17-22)14-16-26(29)28(25)31/h3-6,9,11-12,14-18H,2H2,1H3
InChIKeyWUCXTUUFVSMKRV-UHFFFAOYSA-N
XLogP6.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.44
LogP ≤ 56.62
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

6-[2-[4-(4-ethylphenyl)-2-fluorophenyl]ethynyl]-1,2-difluoronaphthalene
CID 139847137
6-[2-(4-butyl-2-fluorophenyl)ethynyl]-1,2-difluoronaphthalene
CID 139847324
6-[2-[4-[2-(4-ethoxyphenyl)ethynyl]-2-fluorophenyl]ethynyl]-1,2-difluoronaphthalene
CID 139857142
6-[2-(4-ethylphenyl)ethynyl]-1-fluoro-2-[2-(3,4,5-trifluorophenyl)ethynyl]naphthalene
CID 139850630
6-[2-(4-but-3-enyl-2-fluorophenyl)ethynyl]-1,2-difluoronaphthalene
CID 139847113
6-[2-[4-(2,6-difluoro-4-propylphenyl)-2-fluorophenyl]ethynyl]-1,2-difluoronaphthalene
CID 139847057
6-ethyl-1-fluoro-2-[2-(4-methylphenyl)ethynyl]naphthalene
CID 139875710
2-[2-[4-[2-(4-ethyl-2-fluorophenyl)ethynyl]-2-fluorophenyl]ethynyl]-6-fluoronaphthalene
CID 139858954
4-[2-(6-ethyl-1-fluoronaphthalen-2-yl)ethynyl]-2-fluorobenzonitrile
CID 139851411
6-[2-[4-[2-(4-butoxy-2-fluorophenyl)ethynyl]phenyl]ethynyl]-1,2-difluoronaphthalene
CID 139857179
4-ethyl-2-fluoro-1-[2-[4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]benzene
CID 22112344
2-[2-(4-chloro-3-fluorophenyl)ethynyl]-6-ethyl-1-fluoronaphthalene
CID 139851509

Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-[2-(4-ethyl-2-fluorophenyl)ethynyl]phenyl]ethynyl]-1,2-difluoronaphthalene?
The IUPAC name of 6-[2-[4-[2-(4-ethyl-2-fluorophenyl)ethynyl]phenyl]ethynyl]-1,2-difluoronaphthalene (CID 139857447) is 6-[2-[4-[2-(4-ethyl-2-fluorophenyl)ethynyl]phenyl]ethynyl]-1,2-difluoronaphthalene.
What is the SMILES notation for 6-[2-[4-[2-(4-ethyl-2-fluorophenyl)ethynyl]phenyl]ethynyl]-1,2-difluoronaphthalene?
The canonical SMILES for 6-[2-[4-[2-(4-ethyl-2-fluorophenyl)ethynyl]phenyl]ethynyl]-1,2-difluoronaphthalene is CCc1ccc(C#Cc2ccc(C#Cc3ccc4c(F)c(F)ccc4c3)cc2)c(F)c1.
What is the InChIKey of 6-[2-[4-[2-(4-ethyl-2-fluorophenyl)ethynyl]phenyl]ethynyl]-1,2-difluoronaphthalene?
The InChIKey is WUCXTUUFVSMKRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17F3/c1-2-19-9-12-23(27(30)18-19)13-10-21-5-3-20(4-6-21)7-8-22-11-15-25-24(17-22)14-16-26(29)28(25)31/h3-6,9,11-12,14-18H,2H2,1H3.
What are the key properties of 6-[2-[4-[2-(4-ethyl-2-fluorophenyl)ethynyl]phenyl]ethynyl]-1,2-difluoronaphthalene?
6-[2-[4-[2-(4-ethyl-2-fluorophenyl)ethynyl]phenyl]ethynyl]-1,2-difluoronaphthalene has a molecular weight of 410.44 g/mol, XLogP of 6.62, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[4-[2-(4-ethyl-2-fluorophenyl)ethynyl]phenyl]ethynyl]-1,2-difluoronaphthalene is sourced from PubChem (CID 139857447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).