2-[2-(4-propylcyclohexyl)ethyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

C28H41F3O — CID 139837145

IUPAC2-[2-(4-propylcyclohexyl)ethyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESCCCC1CCC(CCC2CCC3CC(c4ccc(OC(F)(F)F)cc4)CCC3C2)CC1
InChIInChI=1S/C28H41F3O/c1-2-3-20-4-6-21(7-5-20)8-9-22-10-11-26-19-25(13-12-24(26)18-22)23-14-16-27(17-15-23)32-28(29,30)31/h14-17,20-22,24-26H,2-13,18-19H2,1H3
InChIKeyGKOITTIQWHTYTN-UHFFFAOYSA-N
MW450.63 g/mol
LogP9.27
Rot. Bonds7

About 2-[2-(4-propylcyclohexyl)ethyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

2-[2-(4-propylcyclohexyl)ethyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 139837145) has the molecular formula C28H41F3O and a molecular weight of 450.63 g/mol. Its IUPAC name is 2-[2-(4-propylcyclohexyl)ethyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

Compound Name2-[2-(4-propylcyclohexyl)ethyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
PubChem CID139837145
Molecular FormulaC28H41F3O
Molecular Weight450.63 g/mol
Exact Mass450.31
IUPAC Name2-[2-(4-propylcyclohexyl)ethyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESCCCC1CCC(CCC2CCC3CC(c4ccc(OC(F)(F)F)cc4)CCC3C2)CC1
InChIInChI=1S/C28H41F3O/c1-2-3-20-4-6-21(7-5-20)8-9-22-10-11-26-19-25(13-12-24(26)18-22)23-14-16-27(17-15-23)32-28(29,30)31/h14-17,20-22,24-26H,2-13,18-19H2,1H3
InChIKeyGKOITTIQWHTYTN-UHFFFAOYSA-N
XLogP9.27
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.63
LogP ≤ 59.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(4aR,6R,8aR)-2-propyl-6-[4-[4-(trifluoromethoxy)phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 20809535
1-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]-4-(trifluoromethoxy)benzene
CID 19695352
2-methyl-6-[4-(trifluoromethoxy)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 154531292
2-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]phenyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22383228
2-(4-prop-2-enoxyphenyl)-6-[2-(4-propylcyclohexyl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139837373
2-[(6R,8aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-(trifluoromethoxy)naphthalene
CID 20808457
(2R,4aR,6R,8aR)-2-(4-fluorophenyl)-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 20809899
2-butoxy-6-[4-(trifluoromethoxy)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139865755
(4aR,6R,8aR)-2-pentyl-6-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 20809423
2-[2-(4-ethylcyclohexyl)ethyl]-6-(4-propoxyphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139837637
2-[3-fluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22383648
2-[3-fluoro-4-(trifluoromethoxy)phenyl]-7-propyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene
CID 22045467

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-propylcyclohexyl)ethyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The IUPAC name of 2-[2-(4-propylcyclohexyl)ethyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 139837145) is 2-[2-(4-propylcyclohexyl)ethyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.
What is the SMILES notation for 2-[2-(4-propylcyclohexyl)ethyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The canonical SMILES for 2-[2-(4-propylcyclohexyl)ethyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is CCCC1CCC(CCC2CCC3CC(c4ccc(OC(F)(F)F)cc4)CCC3C2)CC1.
What is the InChIKey of 2-[2-(4-propylcyclohexyl)ethyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The InChIKey is GKOITTIQWHTYTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41F3O/c1-2-3-20-4-6-21(7-5-20)8-9-22-10-11-26-19-25(13-12-24(26)18-22)23-14-16-27(17-15-23)32-28(29,30)31/h14-17,20-22,24-26H,2-13,18-19H2,1H3.
What are the key properties of 2-[2-(4-propylcyclohexyl)ethyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
2-[2-(4-propylcyclohexyl)ethyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 450.63 g/mol, XLogP of 9.27, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-propylcyclohexyl)ethyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 139837145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).