2,2-difluoro-2-[1,1,2,2-tetrafluoro-3-methyl-1-(3,3,4,4,5,5,6,6,6-nonafluoro-2-methylhexan-2-yl)oxypentan-3-yl]oxyethanol

C15H17F15O3 — CID 130331500

About 2,2-difluoro-2-[1,1,2,2-tetrafluoro-3-methyl-1-(3,3,4,4,5,5,6,6,6-nonafluoro-2-methylhexan-2-yl)oxypentan-3-yl]oxyethanol

2,2-difluoro-2-[1,1,2,2-tetrafluoro-3-methyl-1-(3,3,4,4,5,5,6,6,6-nonafluoro-2-methylhexan-2-yl)oxypentan-3-yl]oxyethanol (PubChem CID 130331500) has the molecular formula C15H17F15O3 and a molecular weight of 530.27 g/mol. Its IUPAC name is 2,2-difluoro-2-[1,1,2,2-tetrafluoro-3-methyl-1-(3,3,4,4,5,5,6,6,6-nonafluoro-2-methylhexan-2-yl)oxypentan-3-yl]oxyethanol.

Molecular Properties

• Compound Name: 2,2-difluoro-2-[1,1,2,2-tetrafluoro-3-methyl-1-(3,3,4,4,5,5,6,6,6-nonafluoro-2-methylhexan-2-yl)oxypentan-3-yl]oxyethanol
• PubChem CID: 130331500
• Molecular Formula: C15H17F15O3
• Molecular Weight: 530.27 g/mol
• Exact Mass: 530.09
• IUPAC Name: 2,2-difluoro-2-[1,1,2,2-tetrafluoro-3-methyl-1-(3,3,4,4,5,5,6,6,6-nonafluoro-2-methylhexan-2-yl)oxypentan-3-yl]oxyethanol
• SMILES: CCC(C)(OC(F)(F)CO)C(F)(F)C(F)(F)OC(C)(C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C15H17F15O3/c1-5-8(4,33-9(16,17)6-31)11(20,21)15(29,30)32-7(2,3)10(18,19)12(22,23)13(24,25)14(26,27)28/h31H,5-6H2,1-4H3
• InChIKey: ZRUQMCUGWUQKFZ-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 38.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.27
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-2-[1,1,2,2-tetrafluoro-3-methyl-1-(3,3,4,4,5,5,6,6,6-nonafluoro-2-methylhexan-2-yl)oxypentan-3-yl]oxyethanol?

The IUPAC name of 2,2-difluoro-2-[1,1,2,2-tetrafluoro-3-methyl-1-(3,3,4,4,5,5,6,6,6-nonafluoro-2-methylhexan-2-yl)oxypentan-3-yl]oxyethanol (CID 130331500) is 2,2-difluoro-2-[1,1,2,2-tetrafluoro-3-methyl-1-(3,3,4,4,5,5,6,6,6-nonafluoro-2-methylhexan-2-yl)oxypentan-3-yl]oxyethanol.

What is the SMILES notation for 2,2-difluoro-2-[1,1,2,2-tetrafluoro-3-methyl-1-(3,3,4,4,5,5,6,6,6-nonafluoro-2-methylhexan-2-yl)oxypentan-3-yl]oxyethanol?

The canonical SMILES for 2,2-difluoro-2-[1,1,2,2-tetrafluoro-3-methyl-1-(3,3,4,4,5,5,6,6,6-nonafluoro-2-methylhexan-2-yl)oxypentan-3-yl]oxyethanol is CCC(C)(OC(F)(F)CO)C(F)(F)C(F)(F)OC(C)(C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.

What is the InChIKey of 2,2-difluoro-2-[1,1,2,2-tetrafluoro-3-methyl-1-(3,3,4,4,5,5,6,6,6-nonafluoro-2-methylhexan-2-yl)oxypentan-3-yl]oxyethanol?

The InChIKey is ZRUQMCUGWUQKFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F15O3/c1-5-8(4,33-9(16,17)6-31)11(20,21)15(29,30)32-7(2,3)10(18,19)12(22,23)13(24,25)14(26,27)28/h31H,5-6H2,1-4H3.

What are the key properties of 2,2-difluoro-2-[1,1,2,2-tetrafluoro-3-methyl-1-(3,3,4,4,5,5,6,6,6-nonafluoro-2-methylhexan-2-yl)oxypentan-3-yl]oxyethanol?

2,2-difluoro-2-[1,1,2,2-tetrafluoro-3-methyl-1-(3,3,4,4,5,5,6,6,6-nonafluoro-2-methylhexan-2-yl)oxypentan-3-yl]oxyethanol has a molecular weight of 530.27 g/mol, XLogP of 6.25, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-difluoro-2-[1,1,2,2-tetrafluoro-3-methyl-1-(3,3,4,4,5,5,6,6,6-nonafluoro-2-methylhexan-2-yl)oxypentan-3-yl]oxyethanol is sourced from PubChem (CID 130331500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).