6-[4-[2-(4-ethylcyclohexyl)ethynyl]-2-fluorophenyl]-1,3-difluoro-2-(2,2,2-trifluoroethoxy)naphthalene

C28H24F6O — CID 139855768

IUPAC6-[4-[2-(4-ethylcyclohexyl)ethynyl]-2-fluorophenyl]-1,3-difluoro-2-(2,2,2-trifluoroethoxy)naphthalene
SMILESCCC1CCC(C#Cc2ccc(-c3ccc4c(F)c(OCC(F)(F)F)c(F)cc4c3)c(F)c2)CC1
InChIInChI=1S/C28H24F6O/c1-2-17-3-5-18(6-4-17)7-8-19-9-11-22(24(29)13-19)20-10-12-23-21(14-20)15-25(30)27(26(23)31)35-16-28(32,33)34/h9-15,17-18H,2-6,16H2,1H3
InChIKeyFZJFZHJUSNIXFB-UHFFFAOYSA-N
MW490.49 g/mol
LogP8.43
Rot. Bonds4

About 6-[4-[2-(4-ethylcyclohexyl)ethynyl]-2-fluorophenyl]-1,3-difluoro-2-(2,2,2-trifluoroethoxy)naphthalene

6-[4-[2-(4-ethylcyclohexyl)ethynyl]-2-fluorophenyl]-1,3-difluoro-2-(2,2,2-trifluoroethoxy)naphthalene (PubChem CID 139855768) has the molecular formula C28H24F6O and a molecular weight of 490.49 g/mol. Its IUPAC name is 6-[4-[2-(4-ethylcyclohexyl)ethynyl]-2-fluorophenyl]-1,3-difluoro-2-(2,2,2-trifluoroethoxy)naphthalene.

Molecular Properties

Compound Name6-[4-[2-(4-ethylcyclohexyl)ethynyl]-2-fluorophenyl]-1,3-difluoro-2-(2,2,2-trifluoroethoxy)naphthalene
PubChem CID139855768
Molecular FormulaC28H24F6O
Molecular Weight490.49 g/mol
Exact Mass490.17
IUPAC Name6-[4-[2-(4-ethylcyclohexyl)ethynyl]-2-fluorophenyl]-1,3-difluoro-2-(2,2,2-trifluoroethoxy)naphthalene
SMILESCCC1CCC(C#Cc2ccc(-c3ccc4c(F)c(OCC(F)(F)F)c(F)cc4c3)c(F)c2)CC1
InChIInChI=1S/C28H24F6O/c1-2-17-3-5-18(6-4-17)7-8-19-9-11-22(24(29)13-19)20-10-12-23-21(14-20)15-25(30)27(26(23)31)35-16-28(32,33)34/h9-15,17-18H,2-6,16H2,1H3
InChIKeyFZJFZHJUSNIXFB-UHFFFAOYSA-N
XLogP8.43
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.49
LogP ≤ 58.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(difluoromethoxy)-6-[4-[2-(4-ethylcyclohexyl)ethynyl]-2-fluorophenyl]-1,3-difluoronaphthalene
CID 139856248
1-fluoro-6-[2-fluoro-4-[2-(4-pentylcyclohexyl)ethynyl]phenyl]-2-(2,2,2-trifluoroethoxy)naphthalene
CID 139855938
6-[4-[2-(4-ethylcyclohexyl)ethynyl]phenyl]-1-fluoro-2-(2,2,2-trifluoroethoxy)naphthalene
CID 139856368
2-(difluoromethoxy)-1-fluoro-6-[2-fluoro-4-[2-(4-pentylcyclohexyl)ethynyl]phenyl]naphthalene
CID 139855353
1-(4-butylphenyl)-4-[2-(4-ethylcyclohexyl)ethynyl]-2-fluorobenzene;1-(4-butylphenyl)-2-fluoro-4-[2-(4-propylcyclohexyl)ethynyl]benzene
CID 70382319
1,3-difluoro-6-(4-propylcyclohexyl)-2-(2,2,2-trifluoroethoxy)naphthalene
CID 139855248
6-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]-1,3-difluoro-2-(2,2,2-trifluoroethoxy)naphthalene
CID 139855660
1,3-difluoro-6-(4-propylphenyl)-2-(2,2,2-trifluoroethoxy)naphthalene
CID 139855391
1-(4-butylphenyl)-2-fluoro-4-[2-(4-pentylcyclohexyl)ethynyl]benzene
CID 57113325
1,3-difluoro-6-(4-heptylcyclohexyl)-2-(2,2,2-trifluoroethoxy)naphthalene
CID 139856451
2-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethynyl]-6-[2-(4-ethynylcyclohexyl)ethyl]-1-fluoronaphthalene
CID 139851514
[2,6-difluoro-4-[2-fluoro-4-[2-(4-pentylcyclohexyl)ethynyl]phenyl]phenyl] thiocyanate
CID 167217972

Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-(4-ethylcyclohexyl)ethynyl]-2-fluorophenyl]-1,3-difluoro-2-(2,2,2-trifluoroethoxy)naphthalene?
The IUPAC name of 6-[4-[2-(4-ethylcyclohexyl)ethynyl]-2-fluorophenyl]-1,3-difluoro-2-(2,2,2-trifluoroethoxy)naphthalene (CID 139855768) is 6-[4-[2-(4-ethylcyclohexyl)ethynyl]-2-fluorophenyl]-1,3-difluoro-2-(2,2,2-trifluoroethoxy)naphthalene.
What is the SMILES notation for 6-[4-[2-(4-ethylcyclohexyl)ethynyl]-2-fluorophenyl]-1,3-difluoro-2-(2,2,2-trifluoroethoxy)naphthalene?
The canonical SMILES for 6-[4-[2-(4-ethylcyclohexyl)ethynyl]-2-fluorophenyl]-1,3-difluoro-2-(2,2,2-trifluoroethoxy)naphthalene is CCC1CCC(C#Cc2ccc(-c3ccc4c(F)c(OCC(F)(F)F)c(F)cc4c3)c(F)c2)CC1.
What is the InChIKey of 6-[4-[2-(4-ethylcyclohexyl)ethynyl]-2-fluorophenyl]-1,3-difluoro-2-(2,2,2-trifluoroethoxy)naphthalene?
The InChIKey is FZJFZHJUSNIXFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F6O/c1-2-17-3-5-18(6-4-17)7-8-19-9-11-22(24(29)13-19)20-10-12-23-21(14-20)15-25(30)27(26(23)31)35-16-28(32,33)34/h9-15,17-18H,2-6,16H2,1H3.
What are the key properties of 6-[4-[2-(4-ethylcyclohexyl)ethynyl]-2-fluorophenyl]-1,3-difluoro-2-(2,2,2-trifluoroethoxy)naphthalene?
6-[4-[2-(4-ethylcyclohexyl)ethynyl]-2-fluorophenyl]-1,3-difluoro-2-(2,2,2-trifluoroethoxy)naphthalene has a molecular weight of 490.49 g/mol, XLogP of 8.43, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2-(4-ethylcyclohexyl)ethynyl]-2-fluorophenyl]-1,3-difluoro-2-(2,2,2-trifluoroethoxy)naphthalene is sourced from PubChem (CID 139855768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).