2-(4-ethoxycyclohexyl)-6-[3-fluoro-4-(trifluoromethyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

C25H34F4O — CID 139870302

IUPAC2-(4-ethoxycyclohexyl)-6-[3-fluoro-4-(trifluoromethyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESCCOC1CCC(C2CCC3CC(c4ccc(C(F)(F)F)c(F)c4)CCC3C2)CC1
InChIInChI=1S/C25H34F4O/c1-2-30-22-10-7-16(8-11-22)17-3-4-19-14-20(6-5-18(19)13-17)21-9-12-23(24(26)15-21)25(27,28)29/h9,12,15-20,22H,2-8,10-11,13-14H2,1H3
InChIKeyWHMGOVBPSJBUKO-UHFFFAOYSA-N
MW426.54 g/mol
LogP7.74
Rot. Bonds4

About 2-(4-ethoxycyclohexyl)-6-[3-fluoro-4-(trifluoromethyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

2-(4-ethoxycyclohexyl)-6-[3-fluoro-4-(trifluoromethyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 139870302) has the molecular formula C25H34F4O and a molecular weight of 426.54 g/mol. Its IUPAC name is 2-(4-ethoxycyclohexyl)-6-[3-fluoro-4-(trifluoromethyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

Compound Name2-(4-ethoxycyclohexyl)-6-[3-fluoro-4-(trifluoromethyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
PubChem CID139870302
Molecular FormulaC25H34F4O
Molecular Weight426.54 g/mol
Exact Mass426.25
IUPAC Name2-(4-ethoxycyclohexyl)-6-[3-fluoro-4-(trifluoromethyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESCCOC1CCC(C2CCC3CC(c4ccc(C(F)(F)F)c(F)c4)CCC3C2)CC1
InChIInChI=1S/C25H34F4O/c1-2-30-22-10-7-16(8-11-22)17-3-4-19-14-20(6-5-18(19)13-17)21-9-12-23(24(26)15-21)25(27,28)29/h9,12,15-20,22H,2-8,10-11,13-14H2,1H3
InChIKeyWHMGOVBPSJBUKO-UHFFFAOYSA-N
XLogP7.74
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.54
LogP ≤ 57.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-[4-[3-fluoro-4-(trifluoromethyl)phenyl]cyclohexyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139867569
2-[6-(4-ethoxycyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-fluoronaphthalene
CID 139866316
2-[3-fluoro-4-(trifluoromethyl)phenyl]-7-propyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene
CID 22044576
2-ethoxy-6-[4-[4-(trifluoromethyl)phenyl]cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139868846
2-ethoxy-6-[3-fluoro-4-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139866305
2-[4-(difluoromethoxy)-3-fluorophenyl]-6-ethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139864996
2-ethyl-6-[4-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22384116
2-ethoxy-6-[4-[4-(trifluoromethyl)phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139870442
2-fluoro-4-[4-[4-(4-methylpentyl)cyclohexyl]cyclohexyl]-1-(trifluoromethyl)benzene
CID 19702487
2-(3,4-difluorophenyl)-6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;molecular hydrogen
CID 159397311
(2R,4aR,8aR)-2-[4-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 20809409
2-(2,3-difluoro-4-methylphenyl)-6-(4-ethoxycyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139868812

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxycyclohexyl)-6-[3-fluoro-4-(trifluoromethyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The IUPAC name of 2-(4-ethoxycyclohexyl)-6-[3-fluoro-4-(trifluoromethyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 139870302) is 2-(4-ethoxycyclohexyl)-6-[3-fluoro-4-(trifluoromethyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.
What is the SMILES notation for 2-(4-ethoxycyclohexyl)-6-[3-fluoro-4-(trifluoromethyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The canonical SMILES for 2-(4-ethoxycyclohexyl)-6-[3-fluoro-4-(trifluoromethyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is CCOC1CCC(C2CCC3CC(c4ccc(C(F)(F)F)c(F)c4)CCC3C2)CC1.
What is the InChIKey of 2-(4-ethoxycyclohexyl)-6-[3-fluoro-4-(trifluoromethyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The InChIKey is WHMGOVBPSJBUKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34F4O/c1-2-30-22-10-7-16(8-11-22)17-3-4-19-14-20(6-5-18(19)13-17)21-9-12-23(24(26)15-21)25(27,28)29/h9,12,15-20,22H,2-8,10-11,13-14H2,1H3.
What are the key properties of 2-(4-ethoxycyclohexyl)-6-[3-fluoro-4-(trifluoromethyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
2-(4-ethoxycyclohexyl)-6-[3-fluoro-4-(trifluoromethyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 426.54 g/mol, XLogP of 7.74, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxycyclohexyl)-6-[3-fluoro-4-(trifluoromethyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 139870302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).