2-(2-fluorophenyl)-6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

C27H41F — CID 139837197

IUPAC2-(2-fluorophenyl)-6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESCCCCCC1CCC(C2CCC3CC(c4ccccc4F)CCC3C2)CC1
InChIInChI=1S/C27H41F/c1-2-3-4-7-20-10-12-21(13-11-20)22-14-15-24-19-25(17-16-23(24)18-22)26-8-5-6-9-27(26)28/h5-6,8-9,20-25H,2-4,7,10-19H2,1H3
InChIKeyKVRDEXBCGVETCB-UHFFFAOYSA-N
MW384.62 g/mol
LogP8.51
Rot. Bonds6

About 2-(2-fluorophenyl)-6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

2-(2-fluorophenyl)-6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 139837197) has the molecular formula C27H41F and a molecular weight of 384.62 g/mol. Its IUPAC name is 2-(2-fluorophenyl)-6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

Compound Name2-(2-fluorophenyl)-6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
PubChem CID139837197
Molecular FormulaC27H41F
Molecular Weight384.62 g/mol
Exact Mass384.32
IUPAC Name2-(2-fluorophenyl)-6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESCCCCCC1CCC(C2CCC3CC(c4ccccc4F)CCC3C2)CC1
InChIInChI=1S/C27H41F/c1-2-3-4-7-20-10-12-21(13-11-20)22-14-15-24-19-25(17-16-23(24)18-22)26-8-5-6-9-27(26)28/h5-6,8-9,20-25H,2-4,7,10-19H2,1H3
InChIKeyKVRDEXBCGVETCB-UHFFFAOYSA-N
XLogP8.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.62
LogP ≤ 58.51
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-(2,3-difluoro-4-methoxyphenyl)-6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139837056
2-(3,5-difluorophenyl)-6-(4-heptylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139837135
1-chloro-2-[4-(4-tetradecylcyclohexyl)cyclohexyl]benzene
CID 139911130
1-(4-pentylcyclohexyl)-2-(4-propylcyclohexyl)benzene
CID 173398550
2-(3,5-difluoro-4-propylphenyl)-6-(4-hexylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139837055
2-(4-hexylcyclohexyl)-6-(4-methylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139837111
2-fluoro-1-(4-pentylcyclohexyl)-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 118136052
2-(4-butylcyclohexyl)-6-(2,3-difluoro-4-methoxyphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139837372
2,6-difluoro-4-[6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzonitrile
CID 139837260
1,2-difluoro-3-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene
CID 142649684
2-heptyl-6-phenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22384134
(4aR,6R,8aR)-2-hexyl-6-phenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 20809581

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenyl)-6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The IUPAC name of 2-(2-fluorophenyl)-6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 139837197) is 2-(2-fluorophenyl)-6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.
What is the SMILES notation for 2-(2-fluorophenyl)-6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The canonical SMILES for 2-(2-fluorophenyl)-6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is CCCCCC1CCC(C2CCC3CC(c4ccccc4F)CCC3C2)CC1.
What is the InChIKey of 2-(2-fluorophenyl)-6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The InChIKey is KVRDEXBCGVETCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41F/c1-2-3-4-7-20-10-12-21(13-11-20)22-14-15-24-19-25(17-16-23(24)18-22)26-8-5-6-9-27(26)28/h5-6,8-9,20-25H,2-4,7,10-19H2,1H3.
What are the key properties of 2-(2-fluorophenyl)-6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
2-(2-fluorophenyl)-6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 384.62 g/mol, XLogP of 8.51, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorophenyl)-6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 139837197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).