3-(4-pentylcyclohexyl)-7-(trifluoromethoxy)-1,2-dihydronaphthalene

C22H29F3O — CID 139951864

IUPAC3-(4-pentylcyclohexyl)-7-(trifluoromethoxy)-1,2-dihydronaphthalene
SMILESCCCCCC1CCC(C2=Cc3ccc(OC(F)(F)F)cc3CC2)CC1
InChIInChI=1S/C22H29F3O/c1-2-3-4-5-16-6-8-17(9-7-16)18-10-11-20-15-21(26-22(23,24)25)13-12-19(20)14-18/h12-17H,2-11H2,1H3
InChIKeyUHPSFPPZFBIBLL-UHFFFAOYSA-N
MW366.47 g/mol
LogP7.30
Rot. Bonds6

About 3-(4-pentylcyclohexyl)-7-(trifluoromethoxy)-1,2-dihydronaphthalene

3-(4-pentylcyclohexyl)-7-(trifluoromethoxy)-1,2-dihydronaphthalene (PubChem CID 139951864) has the molecular formula C22H29F3O and a molecular weight of 366.47 g/mol. Its IUPAC name is 3-(4-pentylcyclohexyl)-7-(trifluoromethoxy)-1,2-dihydronaphthalene.

Molecular Properties

Compound Name3-(4-pentylcyclohexyl)-7-(trifluoromethoxy)-1,2-dihydronaphthalene
PubChem CID139951864
Molecular FormulaC22H29F3O
Molecular Weight366.47 g/mol
Exact Mass366.22
IUPAC Name3-(4-pentylcyclohexyl)-7-(trifluoromethoxy)-1,2-dihydronaphthalene
SMILESCCCCCC1CCC(C2=Cc3ccc(OC(F)(F)F)cc3CC2)CC1
InChIInChI=1S/C22H29F3O/c1-2-3-4-5-16-6-8-17(9-7-16)18-10-11-20-15-21(26-22(23,24)25)13-12-19(20)14-18/h12-17H,2-11H2,1H3
InChIKeyUHPSFPPZFBIBLL-UHFFFAOYSA-N
XLogP7.30
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.47
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(4-pentylcyclohexyl)-6-(trifluoromethoxy)-1,4-dihydronaphthalene
CID 139948914
2-(4-hexylcyclohexyl)-1-phenyl-4-(trifluoromethoxy)benzene
CID 159707062
8-fluoro-3-(4-pentylcyclohexyl)-1,2-dihydronaphthalene
CID 139960593
2-[2-(4-pentylcyclohexyl)ethyl]-6-(trifluoromethoxy)-1,4-dihydronaphthalene
CID 139948981
2-butoxy-7-(trifluoromethoxy)-9,10-dihydrophenanthrene
CID 18377936
1-(4-heptylcyclohexyl)-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene
CID 67864922
3-(4-butylphenyl)-7-fluoro-1,2-dihydronaphthalene;3-(4-ethylphenyl)-7-(trifluoromethoxy)-1,2-dihydronaphthalene;7-fluoro-3-(4-pentylphenyl)-1,2-dihydronaphthalene
CID 158815759
2-[(6R,8aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-(trifluoromethoxy)naphthalene
CID 20808457
2-pentyl-7-(trifluoromethoxy)-9,10-dihydrophenanthrene
CID 18377916
2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]-1-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]benzene
CID 66824344
[4-(trifluoromethoxy)phenyl] 4-[4-(4-pentylcyclohexyl)butyl]benzoate
CID 54180213
9-pentyl-3-[4-(trifluoromethoxy)phenyl]spiro[5.5]undecane
CID 15201511

Frequently Asked Questions

What is the IUPAC name of 3-(4-pentylcyclohexyl)-7-(trifluoromethoxy)-1,2-dihydronaphthalene?
The IUPAC name of 3-(4-pentylcyclohexyl)-7-(trifluoromethoxy)-1,2-dihydronaphthalene (CID 139951864) is 3-(4-pentylcyclohexyl)-7-(trifluoromethoxy)-1,2-dihydronaphthalene.
What is the SMILES notation for 3-(4-pentylcyclohexyl)-7-(trifluoromethoxy)-1,2-dihydronaphthalene?
The canonical SMILES for 3-(4-pentylcyclohexyl)-7-(trifluoromethoxy)-1,2-dihydronaphthalene is CCCCCC1CCC(C2=Cc3ccc(OC(F)(F)F)cc3CC2)CC1.
What is the InChIKey of 3-(4-pentylcyclohexyl)-7-(trifluoromethoxy)-1,2-dihydronaphthalene?
The InChIKey is UHPSFPPZFBIBLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F3O/c1-2-3-4-5-16-6-8-17(9-7-16)18-10-11-20-15-21(26-22(23,24)25)13-12-19(20)14-18/h12-17H,2-11H2,1H3.
What are the key properties of 3-(4-pentylcyclohexyl)-7-(trifluoromethoxy)-1,2-dihydronaphthalene?
3-(4-pentylcyclohexyl)-7-(trifluoromethoxy)-1,2-dihydronaphthalene has a molecular weight of 366.47 g/mol, XLogP of 7.30, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-pentylcyclohexyl)-7-(trifluoromethoxy)-1,2-dihydronaphthalene is sourced from PubChem (CID 139951864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).