1-(1,1-difluoro-2-methylbutan-2-yl)oxy-1,1,2,3-tetrafluoro-3-methyl-2-(trifluoromethyl)hexane

C13H19F9O — CID 89196368

IUPAC1-(1,1-difluoro-2-methylbutan-2-yl)oxy-1,1,2,3-tetrafluoro-3-methyl-2-(trifluoromethyl)hexane
SMILESCCCC(C)(F)C(F)(C(F)(F)F)C(F)(F)OC(C)(CC)C(F)F
InChIInChI=1S/C13H19F9O/c1-5-7-10(4,16)11(17,12(18,19)20)13(21,22)23-9(3,6-2)8(14)15/h8H,5-7H2,1-4H3
InChIKeyGWAXKBWIZMKGMZ-UHFFFAOYSA-N
MW362.28 g/mol
LogP5.83
Rot. Bonds8

About 1-(1,1-difluoro-2-methylbutan-2-yl)oxy-1,1,2,3-tetrafluoro-3-methyl-2-(trifluoromethyl)hexane

1-(1,1-difluoro-2-methylbutan-2-yl)oxy-1,1,2,3-tetrafluoro-3-methyl-2-(trifluoromethyl)hexane (PubChem CID 89196368) has the molecular formula C13H19F9O and a molecular weight of 362.28 g/mol. Its IUPAC name is 1-(1,1-difluoro-2-methylbutan-2-yl)oxy-1,1,2,3-tetrafluoro-3-methyl-2-(trifluoromethyl)hexane.

Molecular Properties

Compound Name1-(1,1-difluoro-2-methylbutan-2-yl)oxy-1,1,2,3-tetrafluoro-3-methyl-2-(trifluoromethyl)hexane
PubChem CID89196368
Molecular FormulaC13H19F9O
Molecular Weight362.28 g/mol
Exact Mass362.13
IUPAC Name1-(1,1-difluoro-2-methylbutan-2-yl)oxy-1,1,2,3-tetrafluoro-3-methyl-2-(trifluoromethyl)hexane
SMILESCCCC(C)(F)C(F)(C(F)(F)F)C(F)(F)OC(C)(CC)C(F)F
InChIInChI=1S/C13H19F9O/c1-5-7-10(4,16)11(17,12(18,19)20)13(21,22)23-9(3,6-2)8(14)15/h8H,5-7H2,1-4H3
InChIKeyGWAXKBWIZMKGMZ-UHFFFAOYSA-N
XLogP5.83
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.28
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(1,1-difluoro-2-methylbutan-2-yl)oxy-1,1,2,3-tetrafluoro-3-methyl-2-(trifluoromethyl)hexane?
The IUPAC name of 1-(1,1-difluoro-2-methylbutan-2-yl)oxy-1,1,2,3-tetrafluoro-3-methyl-2-(trifluoromethyl)hexane (CID 89196368) is 1-(1,1-difluoro-2-methylbutan-2-yl)oxy-1,1,2,3-tetrafluoro-3-methyl-2-(trifluoromethyl)hexane.
What is the SMILES notation for 1-(1,1-difluoro-2-methylbutan-2-yl)oxy-1,1,2,3-tetrafluoro-3-methyl-2-(trifluoromethyl)hexane?
The canonical SMILES for 1-(1,1-difluoro-2-methylbutan-2-yl)oxy-1,1,2,3-tetrafluoro-3-methyl-2-(trifluoromethyl)hexane is CCCC(C)(F)C(F)(C(F)(F)F)C(F)(F)OC(C)(CC)C(F)F.
What is the InChIKey of 1-(1,1-difluoro-2-methylbutan-2-yl)oxy-1,1,2,3-tetrafluoro-3-methyl-2-(trifluoromethyl)hexane?
The InChIKey is GWAXKBWIZMKGMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F9O/c1-5-7-10(4,16)11(17,12(18,19)20)13(21,22)23-9(3,6-2)8(14)15/h8H,5-7H2,1-4H3.
What are the key properties of 1-(1,1-difluoro-2-methylbutan-2-yl)oxy-1,1,2,3-tetrafluoro-3-methyl-2-(trifluoromethyl)hexane?
1-(1,1-difluoro-2-methylbutan-2-yl)oxy-1,1,2,3-tetrafluoro-3-methyl-2-(trifluoromethyl)hexane has a molecular weight of 362.28 g/mol, XLogP of 5.83, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-difluoro-2-methylbutan-2-yl)oxy-1,1,2,3-tetrafluoro-3-methyl-2-(trifluoromethyl)hexane is sourced from PubChem (CID 89196368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).