2-(2,2-difluoroethenyl)-6-[2-(2,6-difluoro-4-heptylphenyl)ethyl]-1,3-difluoronaphthalene

C27H26F6 — CID 139855835

IUPAC2-(2,2-difluoroethenyl)-6-[2-(2,6-difluoro-4-heptylphenyl)ethyl]-1,3-difluoronaphthalene
SMILESCCCCCCCc1cc(F)c(CCc2ccc3c(F)c(C=C(F)F)c(F)cc3c2)c(F)c1
InChIInChI=1S/C27H26F6/c1-2-3-4-5-6-7-18-13-23(28)21(24(29)14-18)11-9-17-8-10-20-19(12-17)15-25(30)22(27(20)33)16-26(31)32/h8,10,12-16H,2-7,9,11H2,1H3
InChIKeyCSPRJQXTZNHPFS-UHFFFAOYSA-N
MW464.49 g/mol
LogP8.93
Rot. Bonds10

About 2-(2,2-difluoroethenyl)-6-[2-(2,6-difluoro-4-heptylphenyl)ethyl]-1,3-difluoronaphthalene

2-(2,2-difluoroethenyl)-6-[2-(2,6-difluoro-4-heptylphenyl)ethyl]-1,3-difluoronaphthalene (PubChem CID 139855835) has the molecular formula C27H26F6 and a molecular weight of 464.49 g/mol. Its IUPAC name is 2-(2,2-difluoroethenyl)-6-[2-(2,6-difluoro-4-heptylphenyl)ethyl]-1,3-difluoronaphthalene.

Molecular Properties

Compound Name2-(2,2-difluoroethenyl)-6-[2-(2,6-difluoro-4-heptylphenyl)ethyl]-1,3-difluoronaphthalene
PubChem CID139855835
Molecular FormulaC27H26F6
Molecular Weight464.49 g/mol
Exact Mass464.19
IUPAC Name2-(2,2-difluoroethenyl)-6-[2-(2,6-difluoro-4-heptylphenyl)ethyl]-1,3-difluoronaphthalene
SMILESCCCCCCCc1cc(F)c(CCc2ccc3c(F)c(C=C(F)F)c(F)cc3c2)c(F)c1
InChIInChI=1S/C27H26F6/c1-2-3-4-5-6-7-18-13-23(28)21(24(29)14-18)11-9-17-8-10-20-19(12-17)15-25(30)22(27(20)33)16-26(31)32/h8,10,12-16H,2-7,9,11H2,1H3
InChIKeyCSPRJQXTZNHPFS-UHFFFAOYSA-N
XLogP8.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.49
LogP ≤ 58.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-(2,2-difluoroethenyl)-1,3-difluoro-6-[2-fluoro-4-(2-fluoro-4-pentylphenyl)phenyl]naphthalene
CID 139856184
2-(2,2-difluoroethenyl)-6-[2,6-difluoro-4-(2-fluoro-4-pentylphenyl)phenyl]-1,3-difluoronaphthalene
CID 139855817
6-[2-(2,6-difluoro-4-pentylphenyl)ethyl]-1,3-difluoro-2-(trifluoromethyl)naphthalene
CID 139856361
2-(difluoromethoxy)-6-[2-(2,6-difluoro-4-pentylphenyl)ethyl]-1,3-difluoronaphthalene
CID 139855620
2-[2-(4-chloro-3-fluorophenyl)ethyl]-6-[2-(2,6-difluoro-4-heptylphenyl)ethyl]-1-fluoronaphthalene
CID 139874931
2-(2,2-difluoroethenyl)-6-(2,6-difluoro-4-pentylphenyl)-1,3,8-trifluoronaphthalene
CID 139855232
6-[2-(4-butyl-2,6-difluorophenyl)ethyl]-1-fluoro-2-[2-(4-fluorophenyl)ethyl]naphthalene
CID 139873862
6-[2-(2,6-difluoro-4-heptylphenyl)ethyl]-1-fluoro-2-(2,2,2-trifluoroethoxy)naphthalene
CID 139855843
6-[2-(2,6-difluoro-4-hexylphenyl)ethyl]-1-fluoro-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]naphthalene
CID 139871047
6-[2-(2,6-difluoro-4-heptylphenyl)ethyl]-2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-1-fluoronaphthalene
CID 139872902
2-(2,2-difluoroethenyl)-1-fluoro-6-[2-fluoro-4-(2-fluoro-4-pentylphenyl)phenyl]naphthalene
CID 139855966
6-(4-but-3-enyl-2-fluorophenyl)-2-(2,2-difluoroethenyl)-1,3-difluoronaphthalene
CID 139856030

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoroethenyl)-6-[2-(2,6-difluoro-4-heptylphenyl)ethyl]-1,3-difluoronaphthalene?
The IUPAC name of 2-(2,2-difluoroethenyl)-6-[2-(2,6-difluoro-4-heptylphenyl)ethyl]-1,3-difluoronaphthalene (CID 139855835) is 2-(2,2-difluoroethenyl)-6-[2-(2,6-difluoro-4-heptylphenyl)ethyl]-1,3-difluoronaphthalene.
What is the SMILES notation for 2-(2,2-difluoroethenyl)-6-[2-(2,6-difluoro-4-heptylphenyl)ethyl]-1,3-difluoronaphthalene?
The canonical SMILES for 2-(2,2-difluoroethenyl)-6-[2-(2,6-difluoro-4-heptylphenyl)ethyl]-1,3-difluoronaphthalene is CCCCCCCc1cc(F)c(CCc2ccc3c(F)c(C=C(F)F)c(F)cc3c2)c(F)c1.
What is the InChIKey of 2-(2,2-difluoroethenyl)-6-[2-(2,6-difluoro-4-heptylphenyl)ethyl]-1,3-difluoronaphthalene?
The InChIKey is CSPRJQXTZNHPFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F6/c1-2-3-4-5-6-7-18-13-23(28)21(24(29)14-18)11-9-17-8-10-20-19(12-17)15-25(30)22(27(20)33)16-26(31)32/h8,10,12-16H,2-7,9,11H2,1H3.
What are the key properties of 2-(2,2-difluoroethenyl)-6-[2-(2,6-difluoro-4-heptylphenyl)ethyl]-1,3-difluoronaphthalene?
2-(2,2-difluoroethenyl)-6-[2-(2,6-difluoro-4-heptylphenyl)ethyl]-1,3-difluoronaphthalene has a molecular weight of 464.49 g/mol, XLogP of 8.93, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoroethenyl)-6-[2-(2,6-difluoro-4-heptylphenyl)ethyl]-1,3-difluoronaphthalene is sourced from PubChem (CID 139855835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).