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

C24H33F3O — CID 139948981

IUPAC2-[2-(4-pentylcyclohexyl)ethyl]-6-(trifluoromethoxy)-1,4-dihydronaphthalene
SMILESCCCCCC1CCC(CCC2=CCc3cc(OC(F)(F)F)ccc3C2)CC1
InChIInChI=1S/C24H33F3O/c1-2-3-4-5-18-6-8-19(9-7-18)10-11-20-12-13-22-17-23(28-24(25,26)27)15-14-21(22)16-20/h12,14-15,17-19H,2-11,13,16H2,1H3
InChIKeyJPZPZCCNCSIXEN-UHFFFAOYSA-N
MW394.52 g/mol
LogP7.78
Rot. Bonds8

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

2-[2-(4-pentylcyclohexyl)ethyl]-6-(trifluoromethoxy)-1,4-dihydronaphthalene (PubChem CID 139948981) has the molecular formula C24H33F3O and a molecular weight of 394.52 g/mol. Its IUPAC name is 2-[2-(4-pentylcyclohexyl)ethyl]-6-(trifluoromethoxy)-1,4-dihydronaphthalene.

Molecular Properties

Compound Name2-[2-(4-pentylcyclohexyl)ethyl]-6-(trifluoromethoxy)-1,4-dihydronaphthalene
PubChem CID139948981
Molecular FormulaC24H33F3O
Molecular Weight394.52 g/mol
Exact Mass394.25
IUPAC Name2-[2-(4-pentylcyclohexyl)ethyl]-6-(trifluoromethoxy)-1,4-dihydronaphthalene
SMILESCCCCCC1CCC(CCC2=CCc3cc(OC(F)(F)F)ccc3C2)CC1
InChIInChI=1S/C24H33F3O/c1-2-3-4-5-18-6-8-19(9-7-18)10-11-20-12-13-22-17-23(28-24(25,26)27)15-14-21(22)16-20/h12,14-15,17-19H,2-11,13,16H2,1H3
InChIKeyJPZPZCCNCSIXEN-UHFFFAOYSA-N
XLogP7.78
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.52
LogP ≤ 57.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(4-ethylcyclohexyl)ethyl]-6-(trifluoromethoxy)-1,4-dihydronaphthalene
CID 139948942
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-[4-(2,6-difluoro-4-pentylcyclohexyl)phenyl]-6-(trifluoromethoxy)-1,4-dihydronaphthalene
CID 139948720
2-[2-(4-butylcyclohexyl)ethyl]-5,7-difluoro-6-(trifluoromethoxy)-1,4-dihydronaphthalene
CID 139948948
3-(4-pentylcyclohexyl)-7-(trifluoromethoxy)-1,2-dihydronaphthalene
CID 139951864
5,7-difluoro-2-[2-(4-propylcyclohexyl)ethyl]-6-(trifluoromethoxy)-1,4-dihydronaphthalene
CID 139948743
[4-(trifluoromethoxy)phenyl] 4-[4-(4-pentylcyclohexyl)butyl]benzoate
CID 54180213
2-(4-hexylcyclohexyl)-1-phenyl-4-(trifluoromethoxy)benzene
CID 159707062
2-[4-(2,6-difluoro-4-propylcyclohexyl)phenyl]-6-(trifluoromethoxy)-1,4-dihydronaphthalene
CID 139948762
5,7-difluoro-2-[2-(4-hexylcyclohexyl)ethyl]-6-(3,4,5-trifluorophenyl)-1,4-dihydronaphthalene
CID 139948696
2-[(6R,8aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-(trifluoromethoxy)naphthalene
CID 20808457

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-pentylcyclohexyl)ethyl]-6-(trifluoromethoxy)-1,4-dihydronaphthalene?
The IUPAC name of 2-[2-(4-pentylcyclohexyl)ethyl]-6-(trifluoromethoxy)-1,4-dihydronaphthalene (CID 139948981) is 2-[2-(4-pentylcyclohexyl)ethyl]-6-(trifluoromethoxy)-1,4-dihydronaphthalene.
What is the SMILES notation for 2-[2-(4-pentylcyclohexyl)ethyl]-6-(trifluoromethoxy)-1,4-dihydronaphthalene?
The canonical SMILES for 2-[2-(4-pentylcyclohexyl)ethyl]-6-(trifluoromethoxy)-1,4-dihydronaphthalene is CCCCCC1CCC(CCC2=CCc3cc(OC(F)(F)F)ccc3C2)CC1.
What is the InChIKey of 2-[2-(4-pentylcyclohexyl)ethyl]-6-(trifluoromethoxy)-1,4-dihydronaphthalene?
The InChIKey is JPZPZCCNCSIXEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33F3O/c1-2-3-4-5-18-6-8-19(9-7-18)10-11-20-12-13-22-17-23(28-24(25,26)27)15-14-21(22)16-20/h12,14-15,17-19H,2-11,13,16H2,1H3.
What are the key properties of 2-[2-(4-pentylcyclohexyl)ethyl]-6-(trifluoromethoxy)-1,4-dihydronaphthalene?
2-[2-(4-pentylcyclohexyl)ethyl]-6-(trifluoromethoxy)-1,4-dihydronaphthalene has a molecular weight of 394.52 g/mol, XLogP of 7.78, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-pentylcyclohexyl)ethyl]-6-(trifluoromethoxy)-1,4-dihydronaphthalene is sourced from PubChem (CID 139948981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).