2-[2-[4-(2,6-difluoro-4-methylphenyl)-2,6-difluorophenyl]ethynyl]-6-fluoronaphthalene

C25H13F5 — CID 139859144

IUPAC2-[2-[4-(2,6-difluoro-4-methylphenyl)-2,6-difluorophenyl]ethynyl]-6-fluoronaphthalene
SMILESCc1cc(F)c(-c2cc(F)c(C#Cc3ccc4cc(F)ccc4c3)c(F)c2)c(F)c1
InChIInChI=1S/C25H13F5/c1-14-8-23(29)25(24(30)9-14)18-12-21(27)20(22(28)13-18)7-3-15-2-4-17-11-19(26)6-5-16(17)10-15/h2,4-6,8-13H,1H3
InChIKeyXIYWHVZPRLTYDL-UHFFFAOYSA-N
MW408.37 g/mol
LogP6.91
Rot. Bonds1

About 2-[2-[4-(2,6-difluoro-4-methylphenyl)-2,6-difluorophenyl]ethynyl]-6-fluoronaphthalene

2-[2-[4-(2,6-difluoro-4-methylphenyl)-2,6-difluorophenyl]ethynyl]-6-fluoronaphthalene (PubChem CID 139859144) has the molecular formula C25H13F5 and a molecular weight of 408.37 g/mol. Its IUPAC name is 2-[2-[4-(2,6-difluoro-4-methylphenyl)-2,6-difluorophenyl]ethynyl]-6-fluoronaphthalene.

Molecular Properties

Compound Name2-[2-[4-(2,6-difluoro-4-methylphenyl)-2,6-difluorophenyl]ethynyl]-6-fluoronaphthalene
PubChem CID139859144
Molecular FormulaC25H13F5
Molecular Weight408.37 g/mol
Exact Mass408.09
IUPAC Name2-[2-[4-(2,6-difluoro-4-methylphenyl)-2,6-difluorophenyl]ethynyl]-6-fluoronaphthalene
SMILESCc1cc(F)c(-c2cc(F)c(C#Cc3ccc4cc(F)ccc4c3)c(F)c2)c(F)c1
InChIInChI=1S/C25H13F5/c1-14-8-23(29)25(24(30)9-14)18-12-21(27)20(22(28)13-18)7-3-15-2-4-17-11-19(26)6-5-16(17)10-15/h2,4-6,8-13H,1H3
InChIKeyXIYWHVZPRLTYDL-UHFFFAOYSA-N
XLogP6.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.37
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2-[2-[4-(2,6-difluoro-4-methylphenyl)-2,6-difluorophenyl]ethynyl]-6-fluoronaphthalene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-[2,6-difluoro-4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]-6-fluoronaphthalene
CID 139858937
6-[2-[4-[2-(2,6-difluoro-4-methylphenyl)ethynyl]phenyl]ethynyl]-2,3-difluoronaphthalene
CID 139858828
2-[2-[2,6-difluoro-4-[2-(2-fluoro-4-methylphenyl)ethynyl]phenyl]ethynyl]-6-fluoronaphthalene
CID 139859176
6-[2-[4-[2-(2,6-difluoro-4-methylphenyl)ethynyl]-2,6-difluorophenyl]ethynyl]-2,3-difluoronaphthalene
CID 139857546
2-[2-[2,6-difluoro-4-(4-pentoxyphenyl)phenyl]ethynyl]-6-fluoronaphthalene
CID 139856895
2-[2-[4-[2-(4-butoxy-2,6-difluorophenyl)ethynyl]phenyl]ethynyl]-6-fluoronaphthalene
CID 139857768
6-[2-[4-[2-(2,6-difluoro-4-methylphenyl)ethynyl]phenyl]ethynyl]-1,2,3-trifluoronaphthalene
CID 139858728
2-fluoro-6-[2-[4-[2-(2-fluoro-4-methylphenyl)ethyl]phenyl]ethynyl]naphthalene
CID 139856656
2-[2-[4-[2-(4-butoxy-2,6-difluorophenyl)ethynyl]-2,6-difluorophenyl]ethynyl]-6-fluoronaphthalene
CID 139857667
2-[2-[4-[2-(2,6-difluoro-4-propylphenyl)ethyl]-2,6-difluorophenyl]ethynyl]-6-fluoronaphthalene
CID 139857543
2-[4-[3-fluoro-5-methyl-4-[2-(4-methylphenyl)ethynyl]phenyl]phenyl]-6-methylnaphthalene
CID 134376165
6-[2-[2,6-difluoro-4-[2-(2-fluoro-4-methylphenyl)ethynyl]phenyl]ethynyl]-2,3-difluoronaphthalene
CID 139858824

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(2,6-difluoro-4-methylphenyl)-2,6-difluorophenyl]ethynyl]-6-fluoronaphthalene?
The IUPAC name of 2-[2-[4-(2,6-difluoro-4-methylphenyl)-2,6-difluorophenyl]ethynyl]-6-fluoronaphthalene (CID 139859144) is 2-[2-[4-(2,6-difluoro-4-methylphenyl)-2,6-difluorophenyl]ethynyl]-6-fluoronaphthalene.
What is the SMILES notation for 2-[2-[4-(2,6-difluoro-4-methylphenyl)-2,6-difluorophenyl]ethynyl]-6-fluoronaphthalene?
The canonical SMILES for 2-[2-[4-(2,6-difluoro-4-methylphenyl)-2,6-difluorophenyl]ethynyl]-6-fluoronaphthalene is Cc1cc(F)c(-c2cc(F)c(C#Cc3ccc4cc(F)ccc4c3)c(F)c2)c(F)c1.
What is the InChIKey of 2-[2-[4-(2,6-difluoro-4-methylphenyl)-2,6-difluorophenyl]ethynyl]-6-fluoronaphthalene?
The InChIKey is XIYWHVZPRLTYDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H13F5/c1-14-8-23(29)25(24(30)9-14)18-12-21(27)20(22(28)13-18)7-3-15-2-4-17-11-19(26)6-5-16(17)10-15/h2,4-6,8-13H,1H3.
What are the key properties of 2-[2-[4-(2,6-difluoro-4-methylphenyl)-2,6-difluorophenyl]ethynyl]-6-fluoronaphthalene?
2-[2-[4-(2,6-difluoro-4-methylphenyl)-2,6-difluorophenyl]ethynyl]-6-fluoronaphthalene has a molecular weight of 408.37 g/mol, XLogP of 6.91, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(2,6-difluoro-4-methylphenyl)-2,6-difluorophenyl]ethynyl]-6-fluoronaphthalene is sourced from PubChem (CID 139859144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).