1,2-difluoro-3-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene

C27H36F2 — CID 142649684

IUPAC1,2-difluoro-3-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene
SMILESCCCCCCCC1CCC2CC(c3cc4ccccc4c(F)c3F)CCC2C1
InChIInChI=1S/C27H36F2/c1-2-3-4-5-6-9-19-12-13-21-17-23(15-14-20(21)16-19)25-18-22-10-7-8-11-24(22)26(28)27(25)29/h7-8,10-11,18-21,23H,2-6,9,12-17H2,1H3
InChIKeyZBQYCLMLKURVKW-UHFFFAOYSA-N
MW398.58 g/mol
LogP8.78
Rot. Bonds7

About 1,2-difluoro-3-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene

1,2-difluoro-3-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene (PubChem CID 142649684) has the molecular formula C27H36F2 and a molecular weight of 398.58 g/mol. Its IUPAC name is 1,2-difluoro-3-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene.

Molecular Properties

Compound Name1,2-difluoro-3-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene
PubChem CID142649684
Molecular FormulaC27H36F2
Molecular Weight398.58 g/mol
Exact Mass398.28
IUPAC Name1,2-difluoro-3-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene
SMILESCCCCCCCC1CCC2CC(c3cc4ccccc4c(F)c3F)CCC2C1
InChIInChI=1S/C27H36F2/c1-2-3-4-5-6-9-19-12-13-21-17-23(15-14-20(21)16-19)25-18-22-10-7-8-11-24(22)26(28)27(25)29/h7-8,10-11,18-21,23H,2-6,9,12-17H2,1H3
InChIKeyZBQYCLMLKURVKW-UHFFFAOYSA-N
XLogP8.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.58
LogP ≤ 58.78
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

methyl 6-[(4aS,8aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-7,8-difluoronaphthalene-2-carboxylate
CID 20808751
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
6-[(6R,8aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2-difluoronaphthalene
CID 20808175
1,8-difluoro-3-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(trifluoromethyl)naphthalene
CID 22384613
1,7-difluoro-2-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-methoxynaphthalene
CID 22383101
3-[(6R,8aR)-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,8-difluoronaphthalene-2-carbonitrile
CID 20808300
7,8-difluoro-2-heptyl-6-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene
CID 139865484
7,8-difluoro-2-hexyl-6-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene
CID 139865164
2-chloro-1,3-difluoro-6-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene
CID 22384149
(4aR,6R,8aR)-2-hexyl-6-phenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 20809581
2-heptyl-6-phenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22384134
1,2-difluoro-7-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene
CID 142649722

Frequently Asked Questions

What is the IUPAC name of 1,2-difluoro-3-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene?
The IUPAC name of 1,2-difluoro-3-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene (CID 142649684) is 1,2-difluoro-3-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene.
What is the SMILES notation for 1,2-difluoro-3-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene?
The canonical SMILES for 1,2-difluoro-3-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene is CCCCCCCC1CCC2CC(c3cc4ccccc4c(F)c3F)CCC2C1.
What is the InChIKey of 1,2-difluoro-3-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene?
The InChIKey is ZBQYCLMLKURVKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36F2/c1-2-3-4-5-6-9-19-12-13-21-17-23(15-14-20(21)16-19)25-18-22-10-7-8-11-24(22)26(28)27(25)29/h7-8,10-11,18-21,23H,2-6,9,12-17H2,1H3.
What are the key properties of 1,2-difluoro-3-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene?
1,2-difluoro-3-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene has a molecular weight of 398.58 g/mol, XLogP of 8.78, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-difluoro-3-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene is sourced from PubChem (CID 142649684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).