2-(difluoromethyl)-1,1,1,2-tetrafluoro-3-methyl-3-[1,1,2,2-tetrafluoro-2-(2-fluorobutan-2-yloxy)ethoxy]pentane

C13H17F11O2 — CID 90131556

IUPAC2-(difluoromethyl)-1,1,1,2-tetrafluoro-3-methyl-3-[1,1,2,2-tetrafluoro-2-(2-fluorobutan-2-yloxy)ethoxy]pentane
SMILESCCC(C)(F)OC(F)(F)C(F)(F)OC(C)(CC)C(F)(C(F)F)C(F)(F)F
InChIInChI=1S/C13H17F11O2/c1-5-8(3,10(17,7(14)15)11(18,19)20)25-12(21,22)13(23,24)26-9(4,16)6-2/h7H,5-6H2,1-4H3
InChIKeyZFRRIGOMDZXDHB-UHFFFAOYSA-N
MW414.26 g/mol
LogP6.01
Rot. Bonds9

About 2-(difluoromethyl)-1,1,1,2-tetrafluoro-3-methyl-3-[1,1,2,2-tetrafluoro-2-(2-fluorobutan-2-yloxy)ethoxy]pentane

2-(difluoromethyl)-1,1,1,2-tetrafluoro-3-methyl-3-[1,1,2,2-tetrafluoro-2-(2-fluorobutan-2-yloxy)ethoxy]pentane (PubChem CID 90131556) has the molecular formula C13H17F11O2 and a molecular weight of 414.26 g/mol. Its IUPAC name is 2-(difluoromethyl)-1,1,1,2-tetrafluoro-3-methyl-3-[1,1,2,2-tetrafluoro-2-(2-fluorobutan-2-yloxy)ethoxy]pentane.

Molecular Properties

Compound Name2-(difluoromethyl)-1,1,1,2-tetrafluoro-3-methyl-3-[1,1,2,2-tetrafluoro-2-(2-fluorobutan-2-yloxy)ethoxy]pentane
PubChem CID90131556
Molecular FormulaC13H17F11O2
Molecular Weight414.26 g/mol
Exact Mass414.11
IUPAC Name2-(difluoromethyl)-1,1,1,2-tetrafluoro-3-methyl-3-[1,1,2,2-tetrafluoro-2-(2-fluorobutan-2-yloxy)ethoxy]pentane
SMILESCCC(C)(F)OC(F)(F)C(F)(F)OC(C)(CC)C(F)(C(F)F)C(F)(F)F
InChIInChI=1S/C13H17F11O2/c1-5-8(3,10(17,7(14)15)11(18,19)20)25-12(21,22)13(23,24)26-9(4,16)6-2/h7H,5-6H2,1-4H3
InChIKeyZFRRIGOMDZXDHB-UHFFFAOYSA-N
XLogP6.01
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.26
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[Difluoro-(1,1,1,2-tetrafluoro-2,3-dimethylpentan-3-yl)oxymethyl]-1,1,1,2,3-pentafluoro-3-methylpentane
CID 88866206
3-[Difluoro-[1,1,2,2-tetrafluoro-2-(1,1,1-trifluoro-2-methylbutan-2-yl)oxyethoxy]methyl]-3-(trifluoromethoxy)pentane
CID 88873942
(2R)-2-[difluoro-(1,1,1,2-tetrafluoro-3-methylpentan-3-yl)oxymethyl]-1,1,1,2,3-pentafluoro-3-methylpentane
CID 88907560
2-[Difluoro-(1,1,1,2-tetrafluoro-3-methylpentan-3-yl)oxymethyl]-1,1,1,2,3-pentafluoro-3-methylpentane
CID 88907758
2-[Difluoro-(1,1,1-trifluoro-3-methylpentan-3-yl)oxymethyl]-1,1,1,2,3-pentafluoro-3-methylpentane
CID 89135339
2-(Difluoromethyl)-4-[1,1-difluoro-2-methyl-2-(1,1,1,2-tetrafluoropropan-2-yloxy)propoxy]-3-ethyl-1,1,1,2-tetrafluoro-3,4-dimethylpentane
CID 89190307
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
1,1,1,2-Tetrafluoro-2,3-dimethyl-3-[1,1,2,3-tetrafluoro-3-methyl-2-(trifluoromethyl)butoxy]hexane
CID 89196289
2-[Difluoro-(1,1,1,2-tetrafluoro-2-methoxy-3-methylpentan-3-yl)oxymethyl]-1,1,1,2,3-pentafluoro-3-methylpentane
CID 89476456
1,1,2,3-Tetrafluoro-2-(fluoromethyl)-3-methyl-1-(3,3,4,4,4-pentafluoro-2-methylbutan-2-yl)oxypentane
CID 117673335
1,1-Difluoro-2,2,3-trimethyl-3-(1,1,1,2-tetrafluoropropan-2-yloxy)pentane
CID 118258370
3-(1,1-Difluoroethoxy)-1,1-difluoro-2,2,3-trimethylpentane
CID 121480982

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-1,1,1,2-tetrafluoro-3-methyl-3-[1,1,2,2-tetrafluoro-2-(2-fluorobutan-2-yloxy)ethoxy]pentane?
The IUPAC name of 2-(difluoromethyl)-1,1,1,2-tetrafluoro-3-methyl-3-[1,1,2,2-tetrafluoro-2-(2-fluorobutan-2-yloxy)ethoxy]pentane (CID 90131556) is 2-(difluoromethyl)-1,1,1,2-tetrafluoro-3-methyl-3-[1,1,2,2-tetrafluoro-2-(2-fluorobutan-2-yloxy)ethoxy]pentane.
What is the SMILES notation for 2-(difluoromethyl)-1,1,1,2-tetrafluoro-3-methyl-3-[1,1,2,2-tetrafluoro-2-(2-fluorobutan-2-yloxy)ethoxy]pentane?
The canonical SMILES for 2-(difluoromethyl)-1,1,1,2-tetrafluoro-3-methyl-3-[1,1,2,2-tetrafluoro-2-(2-fluorobutan-2-yloxy)ethoxy]pentane is CCC(C)(F)OC(F)(F)C(F)(F)OC(C)(CC)C(F)(C(F)F)C(F)(F)F.
What is the InChIKey of 2-(difluoromethyl)-1,1,1,2-tetrafluoro-3-methyl-3-[1,1,2,2-tetrafluoro-2-(2-fluorobutan-2-yloxy)ethoxy]pentane?
The InChIKey is ZFRRIGOMDZXDHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F11O2/c1-5-8(3,10(17,7(14)15)11(18,19)20)25-12(21,22)13(23,24)26-9(4,16)6-2/h7H,5-6H2,1-4H3.
What are the key properties of 2-(difluoromethyl)-1,1,1,2-tetrafluoro-3-methyl-3-[1,1,2,2-tetrafluoro-2-(2-fluorobutan-2-yloxy)ethoxy]pentane?
2-(difluoromethyl)-1,1,1,2-tetrafluoro-3-methyl-3-[1,1,2,2-tetrafluoro-2-(2-fluorobutan-2-yloxy)ethoxy]pentane has a molecular weight of 414.26 g/mol, XLogP of 6.01, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-1,1,1,2-tetrafluoro-3-methyl-3-[1,1,2,2-tetrafluoro-2-(2-fluorobutan-2-yloxy)ethoxy]pentane is sourced from PubChem (CID 90131556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).