5,5-difluoro-2,2,6-trimethyl-1-propan-2-yloxyheptane

C13H26F2O — CID 58275593

IUPAC5,5-difluoro-2,2,6-trimethyl-1-propan-2-yloxyheptane
SMILESCC(C)OCC(C)(C)CCC(F)(F)C(C)C
InChIInChI=1S/C13H26F2O/c1-10(2)13(14,15)8-7-12(5,6)9-16-11(3)4/h10-11H,7-9H2,1-6H3
InChIKeyIBUXPXCXSYQYKI-UHFFFAOYSA-N
MW236.35 g/mol
LogP4.51
Rot. Bonds7

About 5,5-difluoro-2,2,6-trimethyl-1-propan-2-yloxyheptane

5,5-difluoro-2,2,6-trimethyl-1-propan-2-yloxyheptane (PubChem CID 58275593) has the molecular formula C13H26F2O and a molecular weight of 236.35 g/mol. Its IUPAC name is 5,5-difluoro-2,2,6-trimethyl-1-propan-2-yloxyheptane.

Molecular Properties

Compound Name5,5-difluoro-2,2,6-trimethyl-1-propan-2-yloxyheptane
PubChem CID58275593
Molecular FormulaC13H26F2O
Molecular Weight236.35 g/mol
Exact Mass236.20
IUPAC Name5,5-difluoro-2,2,6-trimethyl-1-propan-2-yloxyheptane
SMILESCC(C)OCC(C)(C)CCC(F)(F)C(C)C
InChIInChI=1S/C13H26F2O/c1-10(2)13(14,15)8-7-12(5,6)9-16-11(3)4/h10-11H,7-9H2,1-6H3
InChIKeyIBUXPXCXSYQYKI-UHFFFAOYSA-N
XLogP4.51
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5,5-difluoro-2,2,6-trimethyl-1-propan-2-yloxyheptane?
The IUPAC name of 5,5-difluoro-2,2,6-trimethyl-1-propan-2-yloxyheptane (CID 58275593) is 5,5-difluoro-2,2,6-trimethyl-1-propan-2-yloxyheptane.
What is the SMILES notation for 5,5-difluoro-2,2,6-trimethyl-1-propan-2-yloxyheptane?
The canonical SMILES for 5,5-difluoro-2,2,6-trimethyl-1-propan-2-yloxyheptane is CC(C)OCC(C)(C)CCC(F)(F)C(C)C.
What is the InChIKey of 5,5-difluoro-2,2,6-trimethyl-1-propan-2-yloxyheptane?
The InChIKey is IBUXPXCXSYQYKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26F2O/c1-10(2)13(14,15)8-7-12(5,6)9-16-11(3)4/h10-11H,7-9H2,1-6H3.
What are the key properties of 5,5-difluoro-2,2,6-trimethyl-1-propan-2-yloxyheptane?
5,5-difluoro-2,2,6-trimethyl-1-propan-2-yloxyheptane has a molecular weight of 236.35 g/mol, XLogP of 4.51, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-difluoro-2,2,6-trimethyl-1-propan-2-yloxyheptane is sourced from PubChem (CID 58275593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).