2-[2-(4-ethylcyclohexyl)ethyl]-6-(trifluoromethoxy)-1,4-dihydronaphthalene

C21H27F3O — CID 139948942

IUPAC2-[2-(4-ethylcyclohexyl)ethyl]-6-(trifluoromethoxy)-1,4-dihydronaphthalene
SMILESCCC1CCC(CCC2=CCc3cc(OC(F)(F)F)ccc3C2)CC1
InChIInChI=1S/C21H27F3O/c1-2-15-3-5-16(6-4-15)7-8-17-9-10-19-14-20(25-21(22,23)24)12-11-18(19)13-17/h9,11-12,14-16H,2-8,10,13H2,1H3
InChIKeySHIBNPHTHCPCRV-UHFFFAOYSA-N
MW352.44 g/mol
LogP6.61
Rot. Bonds5

About 2-[2-(4-ethylcyclohexyl)ethyl]-6-(trifluoromethoxy)-1,4-dihydronaphthalene

2-[2-(4-ethylcyclohexyl)ethyl]-6-(trifluoromethoxy)-1,4-dihydronaphthalene (PubChem CID 139948942) has the molecular formula C21H27F3O and a molecular weight of 352.44 g/mol. Its IUPAC name is 2-[2-(4-ethylcyclohexyl)ethyl]-6-(trifluoromethoxy)-1,4-dihydronaphthalene.

Molecular Properties

Compound Name2-[2-(4-ethylcyclohexyl)ethyl]-6-(trifluoromethoxy)-1,4-dihydronaphthalene
PubChem CID139948942
Molecular FormulaC21H27F3O
Molecular Weight352.44 g/mol
Exact Mass352.20
IUPAC Name2-[2-(4-ethylcyclohexyl)ethyl]-6-(trifluoromethoxy)-1,4-dihydronaphthalene
SMILESCCC1CCC(CCC2=CCc3cc(OC(F)(F)F)ccc3C2)CC1
InChIInChI=1S/C21H27F3O/c1-2-15-3-5-16(6-4-15)7-8-17-9-10-19-14-20(25-21(22,23)24)12-11-18(19)13-17/h9,11-12,14-16H,2-8,10,13H2,1H3
InChIKeySHIBNPHTHCPCRV-UHFFFAOYSA-N
XLogP6.61
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.44
LogP ≤ 56.61
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-pentylcyclohexyl)ethyl]-6-(trifluoromethoxy)-1,4-dihydronaphthalene
CID 139948981
2-(4-pentylcyclohexyl)-6-(trifluoromethoxy)-1,4-dihydronaphthalene
CID 139948914
2-[2-(4-butylcyclohexyl)ethyl]-7-fluoro-6-(trifluoromethoxy)-1,4-dihydronaphthalene
CID 139961768
2-[2-(4-ethylcyclohexyl)ethyl]-5-fluoro-6-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,4-dihydronaphthalene
CID 139960803
5,7-difluoro-2-[2-(4-propylcyclohexyl)ethyl]-6-(trifluoromethoxy)-1,4-dihydronaphthalene
CID 139948743
2-[2-(4-butylcyclohexyl)ethyl]-5,7-difluoro-6-(trifluoromethoxy)-1,4-dihydronaphthalene
CID 139948948
2-[4-(2,6-difluoro-4-propylcyclohexyl)phenyl]-6-(trifluoromethoxy)-1,4-dihydronaphthalene
CID 139948762
2-[4-(2,6-difluoro-4-pentylcyclohexyl)phenyl]-6-(trifluoromethoxy)-1,4-dihydronaphthalene
CID 139948720
2-[2-(4-ethyl-2-fluorophenyl)ethyl]-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene
CID 139848502
4-ethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidine
CID 118331263
1-(4-ethylcyclohexyl)-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene
CID 67864736
5-fluoro-2-[2-(4-propylcyclohexyl)ethyl]-6-(3,4,5-trifluorophenyl)-1,4-dihydronaphthalene
CID 139961058

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-ethylcyclohexyl)ethyl]-6-(trifluoromethoxy)-1,4-dihydronaphthalene?
The IUPAC name of 2-[2-(4-ethylcyclohexyl)ethyl]-6-(trifluoromethoxy)-1,4-dihydronaphthalene (CID 139948942) is 2-[2-(4-ethylcyclohexyl)ethyl]-6-(trifluoromethoxy)-1,4-dihydronaphthalene.
What is the SMILES notation for 2-[2-(4-ethylcyclohexyl)ethyl]-6-(trifluoromethoxy)-1,4-dihydronaphthalene?
The canonical SMILES for 2-[2-(4-ethylcyclohexyl)ethyl]-6-(trifluoromethoxy)-1,4-dihydronaphthalene is CCC1CCC(CCC2=CCc3cc(OC(F)(F)F)ccc3C2)CC1.
What is the InChIKey of 2-[2-(4-ethylcyclohexyl)ethyl]-6-(trifluoromethoxy)-1,4-dihydronaphthalene?
The InChIKey is SHIBNPHTHCPCRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3O/c1-2-15-3-5-16(6-4-15)7-8-17-9-10-19-14-20(25-21(22,23)24)12-11-18(19)13-17/h9,11-12,14-16H,2-8,10,13H2,1H3.
What are the key properties of 2-[2-(4-ethylcyclohexyl)ethyl]-6-(trifluoromethoxy)-1,4-dihydronaphthalene?
2-[2-(4-ethylcyclohexyl)ethyl]-6-(trifluoromethoxy)-1,4-dihydronaphthalene has a molecular weight of 352.44 g/mol, XLogP of 6.61, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-ethylcyclohexyl)ethyl]-6-(trifluoromethoxy)-1,4-dihydronaphthalene is sourced from PubChem (CID 139948942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).