2-butyl-6-[4-(2,3-difluoro-4-methylphenyl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

C27H40F2 — CID 139868866

IUPAC2-butyl-6-[4-(2,3-difluoro-4-methylphenyl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESCCCCC1CCC2CC(C3CCC(c4ccc(C)c(F)c4F)CC3)CCC2C1
InChIInChI=1S/C27H40F2/c1-3-4-5-19-7-8-24-17-23(14-13-22(24)16-19)20-9-11-21(12-10-20)25-15-6-18(2)26(28)27(25)29/h6,15,19-24H,3-5,7-14,16-17H2,1-2H3
InChIKeyMEGAUTHVTSPNQZ-UHFFFAOYSA-N
MW402.61 g/mol
LogP8.57
Rot. Bonds5

About 2-butyl-6-[4-(2,3-difluoro-4-methylphenyl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

2-butyl-6-[4-(2,3-difluoro-4-methylphenyl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 139868866) has the molecular formula C27H40F2 and a molecular weight of 402.61 g/mol. Its IUPAC name is 2-butyl-6-[4-(2,3-difluoro-4-methylphenyl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

Compound Name2-butyl-6-[4-(2,3-difluoro-4-methylphenyl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
PubChem CID139868866
Molecular FormulaC27H40F2
Molecular Weight402.61 g/mol
Exact Mass402.31
IUPAC Name2-butyl-6-[4-(2,3-difluoro-4-methylphenyl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESCCCCC1CCC2CC(C3CCC(c4ccc(C)c(F)c4F)CC3)CCC2C1
InChIInChI=1S/C27H40F2/c1-3-4-5-19-7-8-24-17-23(14-13-22(24)16-19)20-9-11-21(12-10-20)25-15-6-18(2)26(28)27(25)29/h6,15,19-24H,3-5,7-14,16-17H2,1-2H3
InChIKeyMEGAUTHVTSPNQZ-UHFFFAOYSA-N
XLogP8.57
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.61
LogP ≤ 58.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

2,3-difluoro-1-methyl-4-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl]benzene
CID 118965765
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-(4-but-3-enyl-2,3-difluorophenyl)cyclohexyl]-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139869023
1-(4-cyclopropylcyclohexyl)-2,3-difluoro-4-methylbenzene
CID 158288889
2-(4-butylcyclohexyl)-6-(2,3-difluoro-4-methoxyphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139837372
2-[4-(4-but-3-enyl-2,3-difluorophenyl)cyclohexyl]-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139866782
[4-[4-(2,3-difluoro-4-methylphenyl)cyclohexyl]cyclohexyl]methanol
CID 58058777
1-[4-[4-(cyclopentylmethyl)cyclohexyl]cyclohexyl]-2,3-difluoro-4-methylbenzene
CID 170391070
2-(2,3-difluoro-4-methoxyphenyl)-6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139837056
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-(2,3-difluoro-4-methylphenyl)-6-(4-ethoxycyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139868812
1-butoxy-4-[4-[4-[[4-(2,3-difluoro-4-methylphenyl)cyclohexyl]oxymethyl]cyclohexyl]cyclohexyl]-2,3-difluorobenzene
CID 58453594

Frequently Asked Questions

What is the IUPAC name of 2-butyl-6-[4-(2,3-difluoro-4-methylphenyl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The IUPAC name of 2-butyl-6-[4-(2,3-difluoro-4-methylphenyl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 139868866) is 2-butyl-6-[4-(2,3-difluoro-4-methylphenyl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.
What is the SMILES notation for 2-butyl-6-[4-(2,3-difluoro-4-methylphenyl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The canonical SMILES for 2-butyl-6-[4-(2,3-difluoro-4-methylphenyl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is CCCCC1CCC2CC(C3CCC(c4ccc(C)c(F)c4F)CC3)CCC2C1.
What is the InChIKey of 2-butyl-6-[4-(2,3-difluoro-4-methylphenyl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The InChIKey is MEGAUTHVTSPNQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40F2/c1-3-4-5-19-7-8-24-17-23(14-13-22(24)16-19)20-9-11-21(12-10-20)25-15-6-18(2)26(28)27(25)29/h6,15,19-24H,3-5,7-14,16-17H2,1-2H3.
What are the key properties of 2-butyl-6-[4-(2,3-difluoro-4-methylphenyl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
2-butyl-6-[4-(2,3-difluoro-4-methylphenyl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 402.61 g/mol, XLogP of 8.57, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-6-[4-(2,3-difluoro-4-methylphenyl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 139868866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).