2-(2,3-difluoro-4-methylphenyl)-6-(4-ethoxycyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

C25H36F2O — CID 139868812

IUPAC2-(2,3-difluoro-4-methylphenyl)-6-(4-ethoxycyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESCCOC1CCC(C2CCC3CC(c4ccc(C)c(F)c4F)CCC3C2)CC1
InChIInChI=1S/C25H36F2O/c1-3-28-22-11-9-17(10-12-22)18-5-6-20-15-21(8-7-19(20)14-18)23-13-4-16(2)24(26)25(23)27/h4,13,17-22H,3,5-12,14-15H2,1-2H3
InChIKeyRDIWXEJTOUJAPT-UHFFFAOYSA-N
MW390.56 g/mol
LogP7.17
Rot. Bonds4

About 2-(2,3-difluoro-4-methylphenyl)-6-(4-ethoxycyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

2-(2,3-difluoro-4-methylphenyl)-6-(4-ethoxycyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 139868812) has the molecular formula C25H36F2O and a molecular weight of 390.56 g/mol. Its IUPAC name is 2-(2,3-difluoro-4-methylphenyl)-6-(4-ethoxycyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

Compound Name2-(2,3-difluoro-4-methylphenyl)-6-(4-ethoxycyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
PubChem CID139868812
Molecular FormulaC25H36F2O
Molecular Weight390.56 g/mol
Exact Mass390.27
IUPAC Name2-(2,3-difluoro-4-methylphenyl)-6-(4-ethoxycyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESCCOC1CCC(C2CCC3CC(c4ccc(C)c(F)c4F)CCC3C2)CC1
InChIInChI=1S/C25H36F2O/c1-3-28-22-11-9-17(10-12-22)18-5-6-20-15-21(8-7-19(20)14-18)23-13-4-16(2)24(26)25(23)27/h4,13,17-22H,3,5-12,14-15H2,1-2H3
InChIKeyRDIWXEJTOUJAPT-UHFFFAOYSA-N
XLogP7.17
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.56
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(4-cyclopropylcyclohexyl)-2,3-difluoro-4-methylbenzene
CID 158288889
1-butoxy-4-[4-[4-[[4-(2,3-difluoro-4-methylphenyl)cyclohexyl]oxymethyl]cyclohexyl]cyclohexyl]-2,3-difluorobenzene
CID 58453594
2-butyl-6-[4-(2,3-difluoro-4-methylphenyl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139868866
2-(2,3-difluoro-4-propoxyphenyl)-6-(4-ethylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139837053
2,3-difluoro-1-methyl-4-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl]benzene
CID 118965765
2-[2,3-difluoro-4-[2-(4-methoxyphenyl)ethynyl]phenyl]-6-ethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139868500
2,3-difluoro-1-(4-fluorocyclohexyl)-4-methylbenzene;1-(fluoromethoxy)-4-methylcyclohexane
CID 91273380
4-[4-(2,3-difluoro-4-methylphenyl)cyclohexyl]cyclohexan-1-ol
CID 58453704
2,3-difluoro-1-(4-methoxycyclohexyl)-4-methylbenzene;methane
CID 158692568
2-(4-butylcyclohexyl)-6-(2,3-difluoro-4-methoxyphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139837372
2-[6-(4-ethoxycyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-fluoronaphthalene
CID 139866316
[4-[4-(2,3-difluoro-4-methylphenyl)cyclohexyl]cyclohexyl]methanol
CID 58058777

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-difluoro-4-methylphenyl)-6-(4-ethoxycyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The IUPAC name of 2-(2,3-difluoro-4-methylphenyl)-6-(4-ethoxycyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 139868812) is 2-(2,3-difluoro-4-methylphenyl)-6-(4-ethoxycyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.
What is the SMILES notation for 2-(2,3-difluoro-4-methylphenyl)-6-(4-ethoxycyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The canonical SMILES for 2-(2,3-difluoro-4-methylphenyl)-6-(4-ethoxycyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is CCOC1CCC(C2CCC3CC(c4ccc(C)c(F)c4F)CCC3C2)CC1.
What is the InChIKey of 2-(2,3-difluoro-4-methylphenyl)-6-(4-ethoxycyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The InChIKey is RDIWXEJTOUJAPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36F2O/c1-3-28-22-11-9-17(10-12-22)18-5-6-20-15-21(8-7-19(20)14-18)23-13-4-16(2)24(26)25(23)27/h4,13,17-22H,3,5-12,14-15H2,1-2H3.
What are the key properties of 2-(2,3-difluoro-4-methylphenyl)-6-(4-ethoxycyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
2-(2,3-difluoro-4-methylphenyl)-6-(4-ethoxycyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 390.56 g/mol, XLogP of 7.17, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-difluoro-4-methylphenyl)-6-(4-ethoxycyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 139868812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).