2-(difluoromethoxy)-6-[4-[2-(4-ethylcyclohexyl)ethynyl]-2-fluorophenyl]-1,3-difluoronaphthalene

C27H23F5O — CID 139856248

IUPAC2-(difluoromethoxy)-6-[4-[2-(4-ethylcyclohexyl)ethynyl]-2-fluorophenyl]-1,3-difluoronaphthalene
SMILESCCC1CCC(C#Cc2ccc(-c3ccc4c(F)c(OC(F)F)c(F)cc4c3)c(F)c2)CC1
InChIInChI=1S/C27H23F5O/c1-2-16-3-5-17(6-4-16)7-8-18-9-11-21(23(28)13-18)19-10-12-22-20(14-19)15-24(29)26(25(22)30)33-27(31)32/h9-17,27H,2-6H2,1H3
InChIKeySFJLILRMDSLZHG-UHFFFAOYSA-N
MW458.47 g/mol
LogP8.09
Rot. Bonds4

About 2-(difluoromethoxy)-6-[4-[2-(4-ethylcyclohexyl)ethynyl]-2-fluorophenyl]-1,3-difluoronaphthalene

2-(difluoromethoxy)-6-[4-[2-(4-ethylcyclohexyl)ethynyl]-2-fluorophenyl]-1,3-difluoronaphthalene (PubChem CID 139856248) has the molecular formula C27H23F5O and a molecular weight of 458.47 g/mol. Its IUPAC name is 2-(difluoromethoxy)-6-[4-[2-(4-ethylcyclohexyl)ethynyl]-2-fluorophenyl]-1,3-difluoronaphthalene.

Molecular Properties

Compound Name2-(difluoromethoxy)-6-[4-[2-(4-ethylcyclohexyl)ethynyl]-2-fluorophenyl]-1,3-difluoronaphthalene
PubChem CID139856248
Molecular FormulaC27H23F5O
Molecular Weight458.47 g/mol
Exact Mass458.17
IUPAC Name2-(difluoromethoxy)-6-[4-[2-(4-ethylcyclohexyl)ethynyl]-2-fluorophenyl]-1,3-difluoronaphthalene
SMILESCCC1CCC(C#Cc2ccc(-c3ccc4c(F)c(OC(F)F)c(F)cc4c3)c(F)c2)CC1
InChIInChI=1S/C27H23F5O/c1-2-16-3-5-17(6-4-16)7-8-18-9-11-21(23(28)13-18)19-10-12-22-20(14-19)15-24(29)26(25(22)30)33-27(31)32/h9-17,27H,2-6H2,1H3
InChIKeySFJLILRMDSLZHG-UHFFFAOYSA-N
XLogP8.09
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.47
LogP ≤ 58.09
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

6-[4-[2-(4-ethylcyclohexyl)ethynyl]-2-fluorophenyl]-1,3-difluoro-2-(2,2,2-trifluoroethoxy)naphthalene
CID 139855768
2-(difluoromethoxy)-1-fluoro-6-[2-fluoro-4-[2-(4-pentylcyclohexyl)ethynyl]phenyl]naphthalene
CID 139855353
1-fluoro-6-[2-fluoro-4-[2-(4-pentylcyclohexyl)ethynyl]phenyl]-2-(2,2,2-trifluoroethoxy)naphthalene
CID 139855938
1-(4-butylphenyl)-4-[2-(4-ethylcyclohexyl)ethynyl]-2-fluorobenzene;1-(4-butylphenyl)-2-fluoro-4-[2-(4-propylcyclohexyl)ethynyl]benzene
CID 70382319
6-[4-[2-(4-ethylcyclohexyl)ethynyl]phenyl]-1-fluoro-2-(2,2,2-trifluoroethoxy)naphthalene
CID 139856368
1-(4-butylphenyl)-2-fluoro-4-[2-(4-pentylcyclohexyl)ethynyl]benzene
CID 57113325
2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethynyl]-6-(4-ethylcyclohexyl)-1-fluoronaphthalene
CID 139851428
2-(difluoromethoxy)-6-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]-1,3-difluoronaphthalene
CID 139855726
2-(difluoromethoxy)-1,3-difluoro-6-(4-propylcyclohexyl)naphthalene
CID 58840172
2-(difluoromethoxy)-1,3-difluoro-6-[4-(4-propylcyclohexyl)cyclohexyl]naphthalene
CID 58839716
[2,6-difluoro-4-[2-fluoro-4-[2-(4-pentylcyclohexyl)ethynyl]phenyl]phenyl] thiocyanate
CID 167217972
6-[2-[4-(4-ethylcyclohexyl)-2,3,5-trifluorophenyl]ethynyl]-1,2,3-trifluoronaphthalene
CID 139854076

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethoxy)-6-[4-[2-(4-ethylcyclohexyl)ethynyl]-2-fluorophenyl]-1,3-difluoronaphthalene?
The IUPAC name of 2-(difluoromethoxy)-6-[4-[2-(4-ethylcyclohexyl)ethynyl]-2-fluorophenyl]-1,3-difluoronaphthalene (CID 139856248) is 2-(difluoromethoxy)-6-[4-[2-(4-ethylcyclohexyl)ethynyl]-2-fluorophenyl]-1,3-difluoronaphthalene.
What is the SMILES notation for 2-(difluoromethoxy)-6-[4-[2-(4-ethylcyclohexyl)ethynyl]-2-fluorophenyl]-1,3-difluoronaphthalene?
The canonical SMILES for 2-(difluoromethoxy)-6-[4-[2-(4-ethylcyclohexyl)ethynyl]-2-fluorophenyl]-1,3-difluoronaphthalene is CCC1CCC(C#Cc2ccc(-c3ccc4c(F)c(OC(F)F)c(F)cc4c3)c(F)c2)CC1.
What is the InChIKey of 2-(difluoromethoxy)-6-[4-[2-(4-ethylcyclohexyl)ethynyl]-2-fluorophenyl]-1,3-difluoronaphthalene?
The InChIKey is SFJLILRMDSLZHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F5O/c1-2-16-3-5-17(6-4-16)7-8-18-9-11-21(23(28)13-18)19-10-12-22-20(14-19)15-24(29)26(25(22)30)33-27(31)32/h9-17,27H,2-6H2,1H3.
What are the key properties of 2-(difluoromethoxy)-6-[4-[2-(4-ethylcyclohexyl)ethynyl]-2-fluorophenyl]-1,3-difluoronaphthalene?
2-(difluoromethoxy)-6-[4-[2-(4-ethylcyclohexyl)ethynyl]-2-fluorophenyl]-1,3-difluoronaphthalene has a molecular weight of 458.47 g/mol, XLogP of 8.09, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethoxy)-6-[4-[2-(4-ethylcyclohexyl)ethynyl]-2-fluorophenyl]-1,3-difluoronaphthalene is sourced from PubChem (CID 139856248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).