3-[3,3-difluoro-2,4-dimethyl-4-[3,4,4,4-tetrafluoro-3-(fluoromethyl)-2-methylbutan-2-yl]oxypentan-2-yl]oxy-2-(difluoromethyl)-1,1,1,2-tetrafluoro-3-methylpentane

C20H29F13O2 — CID 89190319

About 3-[3,3-difluoro-2,4-dimethyl-4-[3,4,4,4-tetrafluoro-3-(fluoromethyl)-2-methylbutan-2-yl]oxypentan-2-yl]oxy-2-(difluoromethyl)-1,1,1,2-tetrafluoro-3-methylpentane

3-[3,3-difluoro-2,4-dimethyl-4-[3,4,4,4-tetrafluoro-3-(fluoromethyl)-2-methylbutan-2-yl]oxypentan-2-yl]oxy-2-(difluoromethyl)-1,1,1,2-tetrafluoro-3-methylpentane (PubChem CID 89190319) has the molecular formula C20H29F13O2 and a molecular weight of 548.42 g/mol. Its IUPAC name is 3-[3,3-difluoro-2,4-dimethyl-4-[3,4,4,4-tetrafluoro-3-(fluoromethyl)-2-methylbutan-2-yl]oxypentan-2-yl]oxy-2-(difluoromethyl)-1,1,1,2-tetrafluoro-3-methylpentane.

Molecular Properties

• Compound Name: 3-[3,3-difluoro-2,4-dimethyl-4-[3,4,4,4-tetrafluoro-3-(fluoromethyl)-2-methylbutan-2-yl]oxypentan-2-yl]oxy-2-(difluoromethyl)-1,1,1,2-tetrafluoro-3-methylpentane
• PubChem CID: 89190319
• Molecular Formula: C20H29F13O2
• Molecular Weight: 548.42 g/mol
• Exact Mass: 548.20
• IUPAC Name: 3-[3,3-difluoro-2,4-dimethyl-4-[3,4,4,4-tetrafluoro-3-(fluoromethyl)-2-methylbutan-2-yl]oxypentan-2-yl]oxy-2-(difluoromethyl)-1,1,1,2-tetrafluoro-3-methylpentane
• SMILES: CCC(C)(OC(C)(C)C(F)(F)C(C)(C)OC(C)(C)C(F)(CF)C(F)(F)F)C(F)(C(F)F)C(F)(F)F
• InChI: InChI=1S/C20H29F13O2/c1-9-15(8,17(25,11(22)23)20(31,32)33)35-14(6,7)18(26,27)13(4,5)34-12(2,3)16(24,10-21)19(28,29)30/h11H,9-10H2,1-8H3
• InChIKey: GDHTXNIPAVIQNA-UHFFFAOYSA-N
• XLogP: 7.94
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.42
LogP ≤ 5	7.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 3-[3,3-difluoro-2,4-dimethyl-4-[3,4,4,4-tetrafluoro-3-(fluoromethyl)-2-methylbutan-2-yl]oxypentan-2-yl]oxy-2-(difluoromethyl)-1,1,1,2-tetrafluoro-3-methylpentane?

The IUPAC name of 3-[3,3-difluoro-2,4-dimethyl-4-[3,4,4,4-tetrafluoro-3-(fluoromethyl)-2-methylbutan-2-yl]oxypentan-2-yl]oxy-2-(difluoromethyl)-1,1,1,2-tetrafluoro-3-methylpentane (CID 89190319) is 3-[3,3-difluoro-2,4-dimethyl-4-[3,4,4,4-tetrafluoro-3-(fluoromethyl)-2-methylbutan-2-yl]oxypentan-2-yl]oxy-2-(difluoromethyl)-1,1,1,2-tetrafluoro-3-methylpentane.

What is the SMILES notation for 3-[3,3-difluoro-2,4-dimethyl-4-[3,4,4,4-tetrafluoro-3-(fluoromethyl)-2-methylbutan-2-yl]oxypentan-2-yl]oxy-2-(difluoromethyl)-1,1,1,2-tetrafluoro-3-methylpentane?

The canonical SMILES for 3-[3,3-difluoro-2,4-dimethyl-4-[3,4,4,4-tetrafluoro-3-(fluoromethyl)-2-methylbutan-2-yl]oxypentan-2-yl]oxy-2-(difluoromethyl)-1,1,1,2-tetrafluoro-3-methylpentane is CCC(C)(OC(C)(C)C(F)(F)C(C)(C)OC(C)(C)C(F)(CF)C(F)(F)F)C(F)(C(F)F)C(F)(F)F.

What is the InChIKey of 3-[3,3-difluoro-2,4-dimethyl-4-[3,4,4,4-tetrafluoro-3-(fluoromethyl)-2-methylbutan-2-yl]oxypentan-2-yl]oxy-2-(difluoromethyl)-1,1,1,2-tetrafluoro-3-methylpentane?

The InChIKey is GDHTXNIPAVIQNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29F13O2/c1-9-15(8,17(25,11(22)23)20(31,32)33)35-14(6,7)18(26,27)13(4,5)34-12(2,3)16(24,10-21)19(28,29)30/h11H,9-10H2,1-8H3.

What are the key properties of 3-[3,3-difluoro-2,4-dimethyl-4-[3,4,4,4-tetrafluoro-3-(fluoromethyl)-2-methylbutan-2-yl]oxypentan-2-yl]oxy-2-(difluoromethyl)-1,1,1,2-tetrafluoro-3-methylpentane?

3-[3,3-difluoro-2,4-dimethyl-4-[3,4,4,4-tetrafluoro-3-(fluoromethyl)-2-methylbutan-2-yl]oxypentan-2-yl]oxy-2-(difluoromethyl)-1,1,1,2-tetrafluoro-3-methylpentane has a molecular weight of 548.42 g/mol, XLogP of 7.94, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3,3-difluoro-2,4-dimethyl-4-[3,4,4,4-tetrafluoro-3-(fluoromethyl)-2-methylbutan-2-yl]oxypentan-2-yl]oxy-2-(difluoromethyl)-1,1,1,2-tetrafluoro-3-methylpentane is sourced from PubChem (CID 89190319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).