3-[(6R,8aR)-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,7-difluoronaphthalene

C23H28F2 — CID 20808274

IUPAC3-[(6R,8aR)-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,7-difluoronaphthalene
SMILESCCC[C@@H]1CC[C@@H]2CC(c3cc(F)c4cc(F)ccc4c3)CCC2C1
InChIInChI=1S/C23H28F2/c1-2-3-15-4-5-17-11-18(7-6-16(17)10-15)20-12-19-8-9-21(24)14-22(19)23(25)13-20/h8-9,12-18H,2-7,10-11H2,1H3/t15-,16?,17-,18?/m1/s1
InChIKeyUFMGOGFLOJDDPD-RZZCCWGQSA-N
MW342.47 g/mol
LogP7.22
Rot. Bonds3

About 3-[(6R,8aR)-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,7-difluoronaphthalene

3-[(6R,8aR)-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,7-difluoronaphthalene (PubChem CID 20808274) has the molecular formula C23H28F2 and a molecular weight of 342.47 g/mol. Its IUPAC name is 3-[(6R,8aR)-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,7-difluoronaphthalene.

Molecular Properties

Compound Name3-[(6R,8aR)-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,7-difluoronaphthalene
PubChem CID20808274
Molecular FormulaC23H28F2
Molecular Weight342.47 g/mol
Exact Mass342.22
IUPAC Name3-[(6R,8aR)-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,7-difluoronaphthalene
SMILESCCC[C@@H]1CC[C@@H]2CC(c3cc(F)c4cc(F)ccc4c3)CCC2C1
InChIInChI=1S/C23H28F2/c1-2-3-15-4-5-17-11-18(7-6-16(17)10-15)20-12-19-8-9-21(24)14-22(19)23(25)13-20/h8-9,12-18H,2-7,10-11H2,1H3/t15-,16?,17-,18?/m1/s1
InChIKeyUFMGOGFLOJDDPD-RZZCCWGQSA-N
XLogP7.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.47
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 3-[(6R,8aR)-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,7-difluoronaphthalene with MolForge

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Related Compounds

1,6-difluoro-3-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene
CID 142649672
3-[(6R,8aR)-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-7-chloro-1,6-difluoronaphthalene
CID 20808240
(2R,4aR,6R,8aR)-2-(4-fluorophenyl)-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 20809899
7-(difluoromethoxy)-1,6-difluoro-3-(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene
CID 22384430
1-fluoro-3-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-7-(trifluoromethoxy)naphthalene
CID 22383565
1-fluoro-3-prop-2-enoxy-7-(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene
CID 22384256
ethyl 6-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-8-fluoronaphthalene-2-carboxylate
CID 22384621
7-but-3-enyl-1-fluoro-3-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene
CID 22384302
3-[(2R,4aR)-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-7-but-3-enyl-1-fluoronaphthalene
CID 20807856
methyl 6-[(4aS,8aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-8-fluoronaphthalene-2-carboxylate
CID 20808817
2-[4-(3,4-difluorophenyl)-3,5-difluorophenyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22385286
6-[(6R,8aR)-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-(difluoromethoxy)-1,3-difluoronaphthalene
CID 20808220

Frequently Asked Questions

What is the IUPAC name of 3-[(6R,8aR)-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,7-difluoronaphthalene?
The IUPAC name of 3-[(6R,8aR)-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,7-difluoronaphthalene (CID 20808274) is 3-[(6R,8aR)-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,7-difluoronaphthalene.
What is the SMILES notation for 3-[(6R,8aR)-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,7-difluoronaphthalene?
The canonical SMILES for 3-[(6R,8aR)-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,7-difluoronaphthalene is CCC[C@@H]1CC[C@@H]2CC(c3cc(F)c4cc(F)ccc4c3)CCC2C1.
What is the InChIKey of 3-[(6R,8aR)-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,7-difluoronaphthalene?
The InChIKey is UFMGOGFLOJDDPD-RZZCCWGQSA-N. The full InChI is InChI=1S/C23H28F2/c1-2-3-15-4-5-17-11-18(7-6-16(17)10-15)20-12-19-8-9-21(24)14-22(19)23(25)13-20/h8-9,12-18H,2-7,10-11H2,1H3/t15-,16?,17-,18?/m1/s1.
What are the key properties of 3-[(6R,8aR)-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,7-difluoronaphthalene?
3-[(6R,8aR)-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,7-difluoronaphthalene has a molecular weight of 342.47 g/mol, XLogP of 7.22, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6R,8aR)-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,7-difluoronaphthalene is sourced from PubChem (CID 20808274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).