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

C27H13F5 — CID 139858728

IUPAC6-[2-[4-[2-(2,6-difluoro-4-methylphenyl)ethynyl]phenyl]ethynyl]-1,2,3-trifluoronaphthalene
SMILESCc1cc(F)c(C#Cc2ccc(C#Cc3ccc4c(F)c(F)c(F)cc4c3)cc2)c(F)c1
InChIInChI=1S/C27H13F5/c1-16-12-23(28)22(24(29)13-16)11-8-18-4-2-17(3-5-18)6-7-19-9-10-21-20(14-19)15-25(30)27(32)26(21)31/h2-5,9-10,12-15H,1H3
InChIKeyWPBRMWWAQZBQKR-UHFFFAOYSA-N
MW432.39 g/mol
LogP6.64
Rot. Bonds

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

6-[2-[4-[2-(2,6-difluoro-4-methylphenyl)ethynyl]phenyl]ethynyl]-1,2,3-trifluoronaphthalene (PubChem CID 139858728) has the molecular formula C27H13F5 and a molecular weight of 432.39 g/mol. Its IUPAC name is 6-[2-[4-[2-(2,6-difluoro-4-methylphenyl)ethynyl]phenyl]ethynyl]-1,2,3-trifluoronaphthalene.

Molecular Properties

Compound Name6-[2-[4-[2-(2,6-difluoro-4-methylphenyl)ethynyl]phenyl]ethynyl]-1,2,3-trifluoronaphthalene
PubChem CID139858728
Molecular FormulaC27H13F5
Molecular Weight432.39 g/mol
Exact Mass432.09
IUPAC Name6-[2-[4-[2-(2,6-difluoro-4-methylphenyl)ethynyl]phenyl]ethynyl]-1,2,3-trifluoronaphthalene
SMILESCc1cc(F)c(C#Cc2ccc(C#Cc3ccc4c(F)c(F)c(F)cc4c3)cc2)c(F)c1
InChIInChI=1S/C27H13F5/c1-16-12-23(28)22(24(29)13-16)11-8-18-4-2-17(3-5-18)6-7-19-9-10-21-20(14-19)15-25(30)27(32)26(21)31/h2-5,9-10,12-15H,1H3
InChIKeyWPBRMWWAQZBQKR-UHFFFAOYSA-N
XLogP6.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.39
LogP ≤ 56.64
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-[4-[2-(2,6-difluoro-4-methylphenyl)ethyl]-2,6-difluorophenyl]ethynyl]-1,2,3-trifluoronaphthalene
CID 139859161
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-pentoxyphenyl)ethynyl]phenyl]ethynyl]-1,2,3-trifluoronaphthalene
CID 139858605
6-[2-[4-[2-(2,6-difluoro-4-methylphenyl)ethynyl]-2,6-difluorophenyl]ethynyl]-2,3-difluoronaphthalene
CID 139857546
1,2,3-trifluoro-6-[2-[2-fluoro-4-(4-methylphenyl)phenyl]ethynyl]naphthalene
CID 139846553
6-[2-[4-[2-(4-butoxyphenyl)ethynyl]phenyl]ethynyl]-1,2,3-trifluoronaphthalene
CID 139858283
6-[4-[2-(2,6-difluoro-4-methylphenyl)ethynyl]-2-fluorophenyl]-1,2,3,8-tetrafluoronaphthalene
CID 139846854
6-[2-(4-but-2-enylphenyl)ethynyl]-1,2,3-trifluoronaphthalene
CID 139847029
6-[2-[4-[2-(4-ethoxyphenyl)ethyl]phenyl]ethynyl]-1,2,3-trifluoronaphthalene
CID 139857135
1,2,3-trifluoro-6-[2-[4-[2-(4-prop-2-enoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139857257
6-[2-[4-(2,6-difluoro-4-propoxyphenyl)phenyl]ethynyl]-1,2,3-trifluoronaphthalene
CID 139857392
1,2,3-trifluoro-6-[2-[4-[2-(2-fluoro-4-propoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139858332

Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-[2-(2,6-difluoro-4-methylphenyl)ethynyl]phenyl]ethynyl]-1,2,3-trifluoronaphthalene?
The IUPAC name of 6-[2-[4-[2-(2,6-difluoro-4-methylphenyl)ethynyl]phenyl]ethynyl]-1,2,3-trifluoronaphthalene (CID 139858728) is 6-[2-[4-[2-(2,6-difluoro-4-methylphenyl)ethynyl]phenyl]ethynyl]-1,2,3-trifluoronaphthalene.
What is the SMILES notation for 6-[2-[4-[2-(2,6-difluoro-4-methylphenyl)ethynyl]phenyl]ethynyl]-1,2,3-trifluoronaphthalene?
The canonical SMILES for 6-[2-[4-[2-(2,6-difluoro-4-methylphenyl)ethynyl]phenyl]ethynyl]-1,2,3-trifluoronaphthalene is Cc1cc(F)c(C#Cc2ccc(C#Cc3ccc4c(F)c(F)c(F)cc4c3)cc2)c(F)c1.
What is the InChIKey of 6-[2-[4-[2-(2,6-difluoro-4-methylphenyl)ethynyl]phenyl]ethynyl]-1,2,3-trifluoronaphthalene?
The InChIKey is WPBRMWWAQZBQKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H13F5/c1-16-12-23(28)22(24(29)13-16)11-8-18-4-2-17(3-5-18)6-7-19-9-10-21-20(14-19)15-25(30)27(32)26(21)31/h2-5,9-10,12-15H,1H3.
What are the key properties of 6-[2-[4-[2-(2,6-difluoro-4-methylphenyl)ethynyl]phenyl]ethynyl]-1,2,3-trifluoronaphthalene?
6-[2-[4-[2-(2,6-difluoro-4-methylphenyl)ethynyl]phenyl]ethynyl]-1,2,3-trifluoronaphthalene has a molecular weight of 432.39 g/mol, XLogP of 6.64, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[4-[2-(2,6-difluoro-4-methylphenyl)ethynyl]phenyl]ethynyl]-1,2,3-trifluoronaphthalene is sourced from PubChem (CID 139858728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).