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

C30H46F2 — CID 139870077

IUPAC2-[4-(3,5-difluoro-4-methylphenyl)cyclohexyl]-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESCCCCCCCC1CCC2CC(C3CCC(c4cc(F)c(C)c(F)c4)CC3)CCC2C1
InChIInChI=1S/C30H46F2/c1-3-4-5-6-7-8-22-9-10-27-18-26(16-15-25(27)17-22)23-11-13-24(14-12-23)28-19-29(31)21(2)30(32)20-28/h19-20,22-27H,3-18H2,1-2H3
InChIKeyXAIUPANOVYKINX-UHFFFAOYSA-N
MW444.69 g/mol
LogP9.74
Rot. Bonds8

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

2-[4-(3,5-difluoro-4-methylphenyl)cyclohexyl]-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 139870077) has the molecular formula C30H46F2 and a molecular weight of 444.69 g/mol. Its IUPAC name is 2-[4-(3,5-difluoro-4-methylphenyl)cyclohexyl]-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

Compound Name2-[4-(3,5-difluoro-4-methylphenyl)cyclohexyl]-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
PubChem CID139870077
Molecular FormulaC30H46F2
Molecular Weight444.69 g/mol
Exact Mass444.36
IUPAC Name2-[4-(3,5-difluoro-4-methylphenyl)cyclohexyl]-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESCCCCCCCC1CCC2CC(C3CCC(c4cc(F)c(C)c(F)c4)CC3)CCC2C1
InChIInChI=1S/C30H46F2/c1-3-4-5-6-7-8-22-9-10-27-18-26(16-15-25(27)17-22)23-11-13-24(14-12-23)28-19-29(31)21(2)30(32)20-28/h19-20,22-27H,3-18H2,1-2H3
InChIKeyXAIUPANOVYKINX-UHFFFAOYSA-N
XLogP9.74
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.69
LogP ≤ 59.74
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-heptyl-6-[4-(3,4,5-trifluorophenyl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139867239
1,2,3-trifluoro-5-[4-(3-heptylcyclobutyl)cyclohexyl]benzene
CID 67789259
2-[2-(4-hexylcyclohexyl)ethyl]-6-(3,4,5-trifluorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139837354
2-hexyl-6-[4-(4-methylphenyl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139867836
2-(3,5-difluoro-4-propylphenyl)-6-(4-hexylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139837055
2-[4-[4-[(E)-but-2-enoxy]-3,5-difluorophenyl]cyclohexyl]-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139867502
2-(3,5-difluorophenyl)-6-(4-heptylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139837135
1,3-difluoro-5-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-2-methylbenzene
CID 126551441
(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-(3-fluoro-4-prop-2-enoxyphenyl)cyclohexyl]-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139869925
2,6-difluoro-4-[6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzonitrile
CID 139837260
1,3-difluoro-5-[4-(6-fluorohexyl)cyclohexyl]-2-methylbenzene
CID 20663462

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,5-difluoro-4-methylphenyl)cyclohexyl]-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The IUPAC name of 2-[4-(3,5-difluoro-4-methylphenyl)cyclohexyl]-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 139870077) is 2-[4-(3,5-difluoro-4-methylphenyl)cyclohexyl]-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.
What is the SMILES notation for 2-[4-(3,5-difluoro-4-methylphenyl)cyclohexyl]-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The canonical SMILES for 2-[4-(3,5-difluoro-4-methylphenyl)cyclohexyl]-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is CCCCCCCC1CCC2CC(C3CCC(c4cc(F)c(C)c(F)c4)CC3)CCC2C1.
What is the InChIKey of 2-[4-(3,5-difluoro-4-methylphenyl)cyclohexyl]-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The InChIKey is XAIUPANOVYKINX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46F2/c1-3-4-5-6-7-8-22-9-10-27-18-26(16-15-25(27)17-22)23-11-13-24(14-12-23)28-19-29(31)21(2)30(32)20-28/h19-20,22-27H,3-18H2,1-2H3.
What are the key properties of 2-[4-(3,5-difluoro-4-methylphenyl)cyclohexyl]-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
2-[4-(3,5-difluoro-4-methylphenyl)cyclohexyl]-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 444.69 g/mol, XLogP of 9.74, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,5-difluoro-4-methylphenyl)cyclohexyl]-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 139870077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).