1,3-difluoro-6-[2-(2-fluoro-4-hexylphenyl)ethynyl]-2-(trifluoromethoxy)naphthalene

C25H20F6O — CID 142637977

IUPAC1,3-difluoro-6-[2-(2-fluoro-4-hexylphenyl)ethynyl]-2-(trifluoromethoxy)naphthalene
SMILESCCCCCCc1ccc(C#Cc2ccc3c(F)c(OC(F)(F)F)c(F)cc3c2)c(F)c1
InChIInChI=1S/C25H20F6O/c1-2-3-4-5-6-16-7-10-18(21(26)14-16)11-8-17-9-12-20-19(13-17)15-22(27)24(23(20)28)32-25(29,30)31/h7,9-10,12-15H,2-6H2,1H3
InChIKeyITWRHXMQLGBCCP-UHFFFAOYSA-N
MW450.42 g/mol
LogP7.68
Rot. Bonds6

About 1,3-difluoro-6-[2-(2-fluoro-4-hexylphenyl)ethynyl]-2-(trifluoromethoxy)naphthalene

1,3-difluoro-6-[2-(2-fluoro-4-hexylphenyl)ethynyl]-2-(trifluoromethoxy)naphthalene (PubChem CID 142637977) has the molecular formula C25H20F6O and a molecular weight of 450.42 g/mol. Its IUPAC name is 1,3-difluoro-6-[2-(2-fluoro-4-hexylphenyl)ethynyl]-2-(trifluoromethoxy)naphthalene.

Molecular Properties

Compound Name1,3-difluoro-6-[2-(2-fluoro-4-hexylphenyl)ethynyl]-2-(trifluoromethoxy)naphthalene
PubChem CID142637977
Molecular FormulaC25H20F6O
Molecular Weight450.42 g/mol
Exact Mass450.14
IUPAC Name1,3-difluoro-6-[2-(2-fluoro-4-hexylphenyl)ethynyl]-2-(trifluoromethoxy)naphthalene
SMILESCCCCCCc1ccc(C#Cc2ccc3c(F)c(OC(F)(F)F)c(F)cc3c2)c(F)c1
InChIInChI=1S/C25H20F6O/c1-2-3-4-5-6-16-7-10-18(21(26)14-16)11-8-17-9-12-20-19(13-17)15-22(27)24(23(20)28)32-25(29,30)31/h7,9-10,12-15H,2-6H2,1H3
InChIKeyITWRHXMQLGBCCP-UHFFFAOYSA-N
XLogP7.68
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.42
LogP ≤ 57.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,3-difluoro-6-[2-(2-fluoro-6-methoxy-4-pentylphenyl)ethynyl]-2-(trifluoromethoxy)naphthalene
CID 134371139
2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethynyl]-7-hexylphenanthrene
CID 139884152
1,2,3-trifluoro-6-[2-[2-fluoro-4-(2-fluoro-4-heptylphenyl)phenyl]ethynyl]naphthalene
CID 139846887
2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-1-fluoro-6-[2-(4-heptylphenyl)ethynyl]naphthalene
CID 139850643
6-[2-(4-butyl-2-fluorophenyl)ethynyl]-1,2-difluoronaphthalene
CID 139847324
6-[2-[4-[2-(4-butylphenyl)ethynyl]-2-fluorophenyl]ethynyl]-1,2,3-trifluoronaphthalene
CID 139859425
1-fluoro-6-[2-(4-hexylphenyl)ethyl]-2-[2-[4-(trifluoromethoxy)phenyl]ethynyl]naphthalene
CID 139851030
2-fluoro-1,4-bis[2-(4-heptylphenyl)ethynyl]benzene
CID 18959969
2-[2-(4-butylphenyl)ethynyl]-1-fluoro-6-[2-(4-heptylphenyl)ethynyl]naphthalene
CID 139876452
2-hexyl-7-[2-[4-(trifluoromethoxy)phenyl]ethynyl]phenanthrene
CID 139883977
2,3-difluoro-6-[2-[2-fluoro-4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139859006
2,3-difluoro-6-[2-[2-fluoro-4-(2-fluoro-4-heptylphenyl)phenyl]ethynyl]naphthalene
CID 139847102

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-6-[2-(2-fluoro-4-hexylphenyl)ethynyl]-2-(trifluoromethoxy)naphthalene?
The IUPAC name of 1,3-difluoro-6-[2-(2-fluoro-4-hexylphenyl)ethynyl]-2-(trifluoromethoxy)naphthalene (CID 142637977) is 1,3-difluoro-6-[2-(2-fluoro-4-hexylphenyl)ethynyl]-2-(trifluoromethoxy)naphthalene.
What is the SMILES notation for 1,3-difluoro-6-[2-(2-fluoro-4-hexylphenyl)ethynyl]-2-(trifluoromethoxy)naphthalene?
The canonical SMILES for 1,3-difluoro-6-[2-(2-fluoro-4-hexylphenyl)ethynyl]-2-(trifluoromethoxy)naphthalene is CCCCCCc1ccc(C#Cc2ccc3c(F)c(OC(F)(F)F)c(F)cc3c2)c(F)c1.
What is the InChIKey of 1,3-difluoro-6-[2-(2-fluoro-4-hexylphenyl)ethynyl]-2-(trifluoromethoxy)naphthalene?
The InChIKey is ITWRHXMQLGBCCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F6O/c1-2-3-4-5-6-16-7-10-18(21(26)14-16)11-8-17-9-12-20-19(13-17)15-22(27)24(23(20)28)32-25(29,30)31/h7,9-10,12-15H,2-6H2,1H3.
What are the key properties of 1,3-difluoro-6-[2-(2-fluoro-4-hexylphenyl)ethynyl]-2-(trifluoromethoxy)naphthalene?
1,3-difluoro-6-[2-(2-fluoro-4-hexylphenyl)ethynyl]-2-(trifluoromethoxy)naphthalene has a molecular weight of 450.42 g/mol, XLogP of 7.68, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-6-[2-(2-fluoro-4-hexylphenyl)ethynyl]-2-(trifluoromethoxy)naphthalene is sourced from PubChem (CID 142637977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).