2-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-5,7-difluoro-6-methoxy-1,2,3,4-tetrahydronaphthalene

C25H36F2O — CID 139866022

About 2-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-5,7-difluoro-6-methoxy-1,2,3,4-tetrahydronaphthalene

2-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-5,7-difluoro-6-methoxy-1,2,3,4-tetrahydronaphthalene (PubChem CID 139866022) has the molecular formula C25H36F2O and a molecular weight of 390.56 g/mol. Its IUPAC name is 2-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-5,7-difluoro-6-methoxy-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

• Compound Name: 2-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-5,7-difluoro-6-methoxy-1,2,3,4-tetrahydronaphthalene
• PubChem CID: 139866022
• Molecular Formula: C25H36F2O
• Molecular Weight: 390.56 g/mol
• Exact Mass: 390.27
• IUPAC Name: 2-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-5,7-difluoro-6-methoxy-1,2,3,4-tetrahydronaphthalene
• SMILES: CCCCC1CCC2CC(C3CCc4c(cc(F)c(OC)c4F)C3)CCC2C1
• InChI: InChI=1S/C25H36F2O/c1-3-4-5-16-6-7-18-13-19(9-8-17(18)12-16)20-10-11-22-21(14-20)15-23(26)25(28-2)24(22)27/h15-20H,3-14H2,1-2H3
• InChIKey: VMVKFMXVQBGAFU-UHFFFAOYSA-N
• XLogP: 7.10
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	390.56
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of 2-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-5,7-difluoro-6-methoxy-1,2,3,4-tetrahydronaphthalene?

The IUPAC name of 2-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-5,7-difluoro-6-methoxy-1,2,3,4-tetrahydronaphthalene (CID 139866022) is 2-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-5,7-difluoro-6-methoxy-1,2,3,4-tetrahydronaphthalene.

What is the SMILES notation for 2-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-5,7-difluoro-6-methoxy-1,2,3,4-tetrahydronaphthalene?

The canonical SMILES for 2-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-5,7-difluoro-6-methoxy-1,2,3,4-tetrahydronaphthalene is CCCCC1CCC2CC(C3CCc4c(cc(F)c(OC)c4F)C3)CCC2C1.

What is the InChIKey of 2-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-5,7-difluoro-6-methoxy-1,2,3,4-tetrahydronaphthalene?

The InChIKey is VMVKFMXVQBGAFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36F2O/c1-3-4-5-16-6-7-18-13-19(9-8-17(18)12-16)20-10-11-22-21(14-20)15-23(26)25(28-2)24(22)27/h15-20H,3-14H2,1-2H3.

What are the key properties of 2-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-5,7-difluoro-6-methoxy-1,2,3,4-tetrahydronaphthalene?

2-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-5,7-difluoro-6-methoxy-1,2,3,4-tetrahydronaphthalene has a molecular weight of 390.56 g/mol, XLogP of 7.10, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-5,7-difluoro-6-methoxy-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 139866022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).