5,7-difluoro-2-[2-(4-propylcyclohexyl)ethyl]-6-(trifluoromethoxy)-1,4-dihydronaphthalene

C22H27F5O — CID 139948743

IUPAC5,7-difluoro-2-[2-(4-propylcyclohexyl)ethyl]-6-(trifluoromethoxy)-1,4-dihydronaphthalene
SMILESCCCC1CCC(CCC2=CCc3c(cc(F)c(OC(F)(F)F)c3F)C2)CC1
InChIInChI=1S/C22H27F5O/c1-2-3-14-4-6-15(7-5-14)8-9-16-10-11-18-17(12-16)13-19(23)21(20(18)24)28-22(25,26)27/h10,13-15H,2-9,11-12H2,1H3
InChIKeyWQOPKOREDXXOSL-UHFFFAOYSA-N
MW402.45 g/mol
LogP7.28
Rot. Bonds6

About 5,7-difluoro-2-[2-(4-propylcyclohexyl)ethyl]-6-(trifluoromethoxy)-1,4-dihydronaphthalene

5,7-difluoro-2-[2-(4-propylcyclohexyl)ethyl]-6-(trifluoromethoxy)-1,4-dihydronaphthalene (PubChem CID 139948743) has the molecular formula C22H27F5O and a molecular weight of 402.45 g/mol. Its IUPAC name is 5,7-difluoro-2-[2-(4-propylcyclohexyl)ethyl]-6-(trifluoromethoxy)-1,4-dihydronaphthalene.

Molecular Properties

Compound Name5,7-difluoro-2-[2-(4-propylcyclohexyl)ethyl]-6-(trifluoromethoxy)-1,4-dihydronaphthalene
PubChem CID139948743
Molecular FormulaC22H27F5O
Molecular Weight402.45 g/mol
Exact Mass402.20
IUPAC Name5,7-difluoro-2-[2-(4-propylcyclohexyl)ethyl]-6-(trifluoromethoxy)-1,4-dihydronaphthalene
SMILESCCCC1CCC(CCC2=CCc3c(cc(F)c(OC(F)(F)F)c3F)C2)CC1
InChIInChI=1S/C22H27F5O/c1-2-3-14-4-6-15(7-5-14)8-9-16-10-11-18-17(12-16)13-19(23)21(20(18)24)28-22(25,26)27/h10,13-15H,2-9,11-12H2,1H3
InChIKeyWQOPKOREDXXOSL-UHFFFAOYSA-N
XLogP7.28
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.45
LogP ≤ 57.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(4-butylcyclohexyl)ethyl]-5,7-difluoro-6-(trifluoromethoxy)-1,4-dihydronaphthalene
CID 139948948
2-(4-ethylcyclohexyl)-5,7-difluoro-6-(trifluoromethoxy)-1,4-dihydronaphthalene
CID 139948906
6-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-5,7-difluoro-2-propyl-1,4-dihydronaphthalene
CID 139948944
2-[2-(4-butylcyclohexyl)ethyl]-7-fluoro-6-(trifluoromethoxy)-1,4-dihydronaphthalene
CID 139961768
5-fluoro-2-[2-(4-propylcyclohexyl)ethyl]-6-(3,4,5-trifluorophenyl)-1,4-dihydronaphthalene
CID 139961058
6-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-5,7-difluoro-2-hexyl-1,4-dihydronaphthalene
CID 139949009
5,7-difluoro-2-[2-(4-hexylcyclohexyl)ethyl]-6-(3,4,5-trifluorophenyl)-1,4-dihydronaphthalene
CID 139948696
2-[2-(4-butylcyclohexyl)ethyl]-5,7-difluoro-6-(4-fluorophenyl)-1,4-dihydronaphthalene
CID 139948908
2-[2-(4-ethylcyclohexyl)ethyl]-5-fluoro-6-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,4-dihydronaphthalene
CID 139960803
5,7-difluoro-2-[2-(4-pentylcyclohexyl)ethyl]-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene
CID 139848586
2-[2-(4-ethylcyclohexyl)ethyl]-6-(trifluoromethoxy)-1,4-dihydronaphthalene
CID 139948942
2-[2-(4-pentylcyclohexyl)ethyl]-6-(trifluoromethoxy)-1,4-dihydronaphthalene
CID 139948981

Frequently Asked Questions

What is the IUPAC name of 5,7-difluoro-2-[2-(4-propylcyclohexyl)ethyl]-6-(trifluoromethoxy)-1,4-dihydronaphthalene?
The IUPAC name of 5,7-difluoro-2-[2-(4-propylcyclohexyl)ethyl]-6-(trifluoromethoxy)-1,4-dihydronaphthalene (CID 139948743) is 5,7-difluoro-2-[2-(4-propylcyclohexyl)ethyl]-6-(trifluoromethoxy)-1,4-dihydronaphthalene.
What is the SMILES notation for 5,7-difluoro-2-[2-(4-propylcyclohexyl)ethyl]-6-(trifluoromethoxy)-1,4-dihydronaphthalene?
The canonical SMILES for 5,7-difluoro-2-[2-(4-propylcyclohexyl)ethyl]-6-(trifluoromethoxy)-1,4-dihydronaphthalene is CCCC1CCC(CCC2=CCc3c(cc(F)c(OC(F)(F)F)c3F)C2)CC1.
What is the InChIKey of 5,7-difluoro-2-[2-(4-propylcyclohexyl)ethyl]-6-(trifluoromethoxy)-1,4-dihydronaphthalene?
The InChIKey is WQOPKOREDXXOSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F5O/c1-2-3-14-4-6-15(7-5-14)8-9-16-10-11-18-17(12-16)13-19(23)21(20(18)24)28-22(25,26)27/h10,13-15H,2-9,11-12H2,1H3.
What are the key properties of 5,7-difluoro-2-[2-(4-propylcyclohexyl)ethyl]-6-(trifluoromethoxy)-1,4-dihydronaphthalene?
5,7-difluoro-2-[2-(4-propylcyclohexyl)ethyl]-6-(trifluoromethoxy)-1,4-dihydronaphthalene has a molecular weight of 402.45 g/mol, XLogP of 7.28, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-difluoro-2-[2-(4-propylcyclohexyl)ethyl]-6-(trifluoromethoxy)-1,4-dihydronaphthalene is sourced from PubChem (CID 139948743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).