2-(4-butylcyclohexyl)-6-(2,3-difluoro-4-methoxyphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

C27H40F2O — CID 139837372

IUPAC2-(4-butylcyclohexyl)-6-(2,3-difluoro-4-methoxyphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESCCCCC1CCC(C2CCC3CC(c4ccc(OC)c(F)c4F)CCC3C2)CC1
InChIInChI=1S/C27H40F2O/c1-3-4-5-18-6-8-19(9-7-18)20-10-11-22-17-23(13-12-21(22)16-20)24-14-15-25(30-2)27(29)26(24)28/h14-15,18-23H,3-13,16-17H2,1-2H3
InChIKeyXZDIEIIYOOGEGX-UHFFFAOYSA-N
MW418.61 g/mol
LogP8.27
Rot. Bonds6

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

2-(4-butylcyclohexyl)-6-(2,3-difluoro-4-methoxyphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 139837372) has the molecular formula C27H40F2O and a molecular weight of 418.61 g/mol. Its IUPAC name is 2-(4-butylcyclohexyl)-6-(2,3-difluoro-4-methoxyphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

Compound Name2-(4-butylcyclohexyl)-6-(2,3-difluoro-4-methoxyphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
PubChem CID139837372
Molecular FormulaC27H40F2O
Molecular Weight418.61 g/mol
Exact Mass418.30
IUPAC Name2-(4-butylcyclohexyl)-6-(2,3-difluoro-4-methoxyphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESCCCCC1CCC(C2CCC3CC(c4ccc(OC)c(F)c4F)CCC3C2)CC1
InChIInChI=1S/C27H40F2O/c1-3-4-5-18-6-8-19(9-7-18)20-10-11-22-17-23(13-12-21(22)16-20)24-14-15-25(30-2)27(29)26(24)28/h14-15,18-23H,3-13,16-17H2,1-2H3
InChIKeyXZDIEIIYOOGEGX-UHFFFAOYSA-N
XLogP8.27
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.61
LogP ≤ 58.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-(2,3-difluoro-4-methoxyphenyl)-6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139837056
2-[4-(2,3-difluoro-4-methoxyphenyl)cyclohexyl]-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139868521
2-(4-butylcyclohexyl)-6-(2,3-difluoro-4-prop-2-enoxyphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139837474
2,3-difluoro-1-methoxy-4-(4-pentylcyclohexyl)benzene
CID 53418387
3-[(2R,4aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2,8-trifluoro-7-methoxynaphthalene
CID 20807504
2,3-difluoro-1-methoxy-4-[4-[4-[2-(4-propylphenyl)ethyl]cyclohexyl]cyclohexyl]benzene
CID 118967051
1-(4-butylcyclohexyl)-4-ethoxy-2,3-difluorobenzene
CID 53418384
2-butyl-6-[4-(2,3-difluoro-4-methylphenyl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139868866
2,3-difluoro-1-[4-(4-hexylcyclohexyl)cyclohexyl]-4-pentoxybenzene
CID 134358391
2-(2,3-difluoro-4-propoxyphenyl)-6-(4-ethylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139837053
1-[4-[4-(3,3-difluorobutyl)cyclohexyl]cyclohexyl]-2,3-difluoro-4-methoxybenzene
CID 118967004
2,3-difluoro-1-[4-(4-heptylcyclohexyl)cyclohexyl]-4-propoxybenzene
CID 134358385

Frequently Asked Questions

What is the IUPAC name of 2-(4-butylcyclohexyl)-6-(2,3-difluoro-4-methoxyphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The IUPAC name of 2-(4-butylcyclohexyl)-6-(2,3-difluoro-4-methoxyphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 139837372) is 2-(4-butylcyclohexyl)-6-(2,3-difluoro-4-methoxyphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.
What is the SMILES notation for 2-(4-butylcyclohexyl)-6-(2,3-difluoro-4-methoxyphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The canonical SMILES for 2-(4-butylcyclohexyl)-6-(2,3-difluoro-4-methoxyphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is CCCCC1CCC(C2CCC3CC(c4ccc(OC)c(F)c4F)CCC3C2)CC1.
What is the InChIKey of 2-(4-butylcyclohexyl)-6-(2,3-difluoro-4-methoxyphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The InChIKey is XZDIEIIYOOGEGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40F2O/c1-3-4-5-18-6-8-19(9-7-18)20-10-11-22-17-23(13-12-21(22)16-20)24-14-15-25(30-2)27(29)26(24)28/h14-15,18-23H,3-13,16-17H2,1-2H3.
What are the key properties of 2-(4-butylcyclohexyl)-6-(2,3-difluoro-4-methoxyphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
2-(4-butylcyclohexyl)-6-(2,3-difluoro-4-methoxyphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 418.61 g/mol, XLogP of 8.27, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butylcyclohexyl)-6-(2,3-difluoro-4-methoxyphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 139837372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).