2-(3,5-difluoro-4-propylphenyl)-6-(4-hexylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

C31H48F2 — CID 139837055

IUPAC2-(3,5-difluoro-4-propylphenyl)-6-(4-hexylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESCCCCCCC1CCC(C2CCC3CC(c4cc(F)c(CCC)c(F)c4)CCC3C2)CC1
InChIInChI=1S/C31H48F2/c1-3-5-6-7-9-22-10-12-23(13-11-22)24-14-15-26-19-27(17-16-25(26)18-24)28-20-30(32)29(8-4-2)31(33)21-28/h20-27H,3-19H2,1-2H3
InChIKeyAGOGNUYWUCIHIF-UHFFFAOYSA-N
MW458.72 g/mol
LogP9.99
Rot. Bonds9

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

2-(3,5-difluoro-4-propylphenyl)-6-(4-hexylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 139837055) has the molecular formula C31H48F2 and a molecular weight of 458.72 g/mol. Its IUPAC name is 2-(3,5-difluoro-4-propylphenyl)-6-(4-hexylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

Compound Name2-(3,5-difluoro-4-propylphenyl)-6-(4-hexylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
PubChem CID139837055
Molecular FormulaC31H48F2
Molecular Weight458.72 g/mol
Exact Mass458.37
IUPAC Name2-(3,5-difluoro-4-propylphenyl)-6-(4-hexylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESCCCCCCC1CCC(C2CCC3CC(c4cc(F)c(CCC)c(F)c4)CCC3C2)CC1
InChIInChI=1S/C31H48F2/c1-3-5-6-7-9-22-10-12-23(13-11-22)24-14-15-26-19-27(17-16-25(26)18-24)28-20-30(32)29(8-4-2)31(33)21-28/h20-27H,3-19H2,1-2H3
InChIKeyAGOGNUYWUCIHIF-UHFFFAOYSA-N
XLogP9.99
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.72
LogP ≤ 59.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(3,5-difluorophenyl)-6-(4-heptylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139837135
2-(4-but-3-enyl-3,5-difluorophenyl)-6-[2-(4-pentylcyclohexyl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139837291
2-[2-(4-hexylcyclohexyl)ethyl]-6-(3,4,5-trifluorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139837354
2,6-difluoro-4-[6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzonitrile
CID 139837260
2-[4-(difluoromethoxy)-3,5-difluorophenyl]-6-(4-heptylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139837246
2-heptyl-6-[4-(3,4,5-trifluorophenyl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139867239
2-[4-(3,5-difluoro-4-methylphenyl)cyclohexyl]-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139870077
2-butyl-1,3-difluoro-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 67847934
2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-6-[2-(4-heptylcyclohexyl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139837586
(2R,4aR,8aR)-2-[3,5-difluoro-4-(4-fluorophenyl)phenyl]-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 20808983
2-(4-butylcyclohexyl)-6-[4-(difluoromethoxy)-3,5-difluorophenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139837418
1,2,3-trifluoro-5-[4-(3-heptylcyclobutyl)cyclohexyl]benzene
CID 67789259

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-difluoro-4-propylphenyl)-6-(4-hexylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The IUPAC name of 2-(3,5-difluoro-4-propylphenyl)-6-(4-hexylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 139837055) is 2-(3,5-difluoro-4-propylphenyl)-6-(4-hexylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.
What is the SMILES notation for 2-(3,5-difluoro-4-propylphenyl)-6-(4-hexylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The canonical SMILES for 2-(3,5-difluoro-4-propylphenyl)-6-(4-hexylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is CCCCCCC1CCC(C2CCC3CC(c4cc(F)c(CCC)c(F)c4)CCC3C2)CC1.
What is the InChIKey of 2-(3,5-difluoro-4-propylphenyl)-6-(4-hexylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The InChIKey is AGOGNUYWUCIHIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H48F2/c1-3-5-6-7-9-22-10-12-23(13-11-22)24-14-15-26-19-27(17-16-25(26)18-24)28-20-30(32)29(8-4-2)31(33)21-28/h20-27H,3-19H2,1-2H3.
What are the key properties of 2-(3,5-difluoro-4-propylphenyl)-6-(4-hexylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
2-(3,5-difluoro-4-propylphenyl)-6-(4-hexylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 458.72 g/mol, XLogP of 9.99, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-difluoro-4-propylphenyl)-6-(4-hexylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 139837055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).