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

C25H29F5O — CID 22383597

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

6-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,3-difluoro-2-(trifluoromethoxy)naphthalene (PubChem CID 22383597) has the molecular formula C25H29F5O and a molecular weight of 440.50 g/mol. Its IUPAC name is 6-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,3-difluoro-2-(trifluoromethoxy)naphthalene.

Molecular Properties

• Compound Name: 6-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,3-difluoro-2-(trifluoromethoxy)naphthalene
• PubChem CID: 22383597
• Molecular Formula: C25H29F5O
• Molecular Weight: 440.50 g/mol
• Exact Mass: 440.21
• IUPAC Name: 6-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,3-difluoro-2-(trifluoromethoxy)naphthalene
• SMILES: CCCCC1CCC2CC(c3ccc4c(F)c(OC(F)(F)F)c(F)cc4c3)CCC2C1
• InChI: InChI=1S/C25H29F5O/c1-2-3-4-15-5-6-17-12-18(8-7-16(17)11-15)19-9-10-21-20(13-19)14-22(26)24(23(21)27)31-25(28,29)30/h9-10,13-18H,2-8,11-12H2,1H3
• InChIKey: MGUKCBBNEUEUMT-UHFFFAOYSA-N
• XLogP: 8.51
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.50
LogP ≤ 5	8.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

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

The IUPAC name of 6-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,3-difluoro-2-(trifluoromethoxy)naphthalene (CID 22383597) is 6-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,3-difluoro-2-(trifluoromethoxy)naphthalene.

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

The canonical SMILES for 6-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,3-difluoro-2-(trifluoromethoxy)naphthalene is CCCCC1CCC2CC(c3ccc4c(F)c(OC(F)(F)F)c(F)cc4c3)CCC2C1.

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

The InChIKey is MGUKCBBNEUEUMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F5O/c1-2-3-4-15-5-6-17-12-18(8-7-16(17)11-15)19-9-10-21-20(13-19)14-22(26)24(23(21)27)31-25(28,29)30/h9-10,13-18H,2-8,11-12H2,1H3.

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

6-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,3-difluoro-2-(trifluoromethoxy)naphthalene has a molecular weight of 440.50 g/mol, XLogP of 8.51, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,3-difluoro-2-(trifluoromethoxy)naphthalene is sourced from PubChem (CID 22383597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).