2-[difluoro-(1,1,1,2-tetrafluoro-3-methylpentan-3-yl)oxymethyl]-1,1,1,2,3-pentafluoro-3-methylpentane

C13H17F11O — CID 88907758

IUPAC2-[difluoro-(1,1,1,2-tetrafluoro-3-methylpentan-3-yl)oxymethyl]-1,1,1,2,3-pentafluoro-3-methylpentane
SMILESCCC(C)(OC(F)(F)C(F)(C(F)(F)F)C(C)(F)CC)C(F)C(F)(F)F
InChIInChI=1S/C13H17F11O/c1-5-8(3,7(14)10(16,17)18)25-13(23,24)11(19,12(20,21)22)9(4,15)6-2/h7H,5-6H2,1-4H3
InChIKeyQADCKPFCRBOQIM-UHFFFAOYSA-N
MW398.26 g/mol
LogP6.07
Rot. Bonds7

About 2-[difluoro-(1,1,1,2-tetrafluoro-3-methylpentan-3-yl)oxymethyl]-1,1,1,2,3-pentafluoro-3-methylpentane

2-[difluoro-(1,1,1,2-tetrafluoro-3-methylpentan-3-yl)oxymethyl]-1,1,1,2,3-pentafluoro-3-methylpentane (PubChem CID 88907758) has the molecular formula C13H17F11O and a molecular weight of 398.26 g/mol. Its IUPAC name is 2-[difluoro-(1,1,1,2-tetrafluoro-3-methylpentan-3-yl)oxymethyl]-1,1,1,2,3-pentafluoro-3-methylpentane.

Molecular Properties

Compound Name2-[difluoro-(1,1,1,2-tetrafluoro-3-methylpentan-3-yl)oxymethyl]-1,1,1,2,3-pentafluoro-3-methylpentane
PubChem CID88907758
Molecular FormulaC13H17F11O
Molecular Weight398.26 g/mol
Exact Mass398.11
IUPAC Name2-[difluoro-(1,1,1,2-tetrafluoro-3-methylpentan-3-yl)oxymethyl]-1,1,1,2,3-pentafluoro-3-methylpentane
SMILESCCC(C)(OC(F)(F)C(F)(C(F)(F)F)C(C)(F)CC)C(F)C(F)(F)F
InChIInChI=1S/C13H17F11O/c1-5-8(3,7(14)10(16,17)18)25-13(23,24)11(19,12(20,21)22)9(4,15)6-2/h7H,5-6H2,1-4H3
InChIKeyQADCKPFCRBOQIM-UHFFFAOYSA-N
XLogP6.07
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.26
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[difluoro-(1,1,1,2-tetrafluoro-3-methylpentan-3-yl)oxymethyl]-1,1,1,2,3-pentafluoro-3-methylpentane?
The IUPAC name of 2-[difluoro-(1,1,1,2-tetrafluoro-3-methylpentan-3-yl)oxymethyl]-1,1,1,2,3-pentafluoro-3-methylpentane (CID 88907758) is 2-[difluoro-(1,1,1,2-tetrafluoro-3-methylpentan-3-yl)oxymethyl]-1,1,1,2,3-pentafluoro-3-methylpentane.
What is the SMILES notation for 2-[difluoro-(1,1,1,2-tetrafluoro-3-methylpentan-3-yl)oxymethyl]-1,1,1,2,3-pentafluoro-3-methylpentane?
The canonical SMILES for 2-[difluoro-(1,1,1,2-tetrafluoro-3-methylpentan-3-yl)oxymethyl]-1,1,1,2,3-pentafluoro-3-methylpentane is CCC(C)(OC(F)(F)C(F)(C(F)(F)F)C(C)(F)CC)C(F)C(F)(F)F.
What is the InChIKey of 2-[difluoro-(1,1,1,2-tetrafluoro-3-methylpentan-3-yl)oxymethyl]-1,1,1,2,3-pentafluoro-3-methylpentane?
The InChIKey is QADCKPFCRBOQIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F11O/c1-5-8(3,7(14)10(16,17)18)25-13(23,24)11(19,12(20,21)22)9(4,15)6-2/h7H,5-6H2,1-4H3.
What are the key properties of 2-[difluoro-(1,1,1,2-tetrafluoro-3-methylpentan-3-yl)oxymethyl]-1,1,1,2,3-pentafluoro-3-methylpentane?
2-[difluoro-(1,1,1,2-tetrafluoro-3-methylpentan-3-yl)oxymethyl]-1,1,1,2,3-pentafluoro-3-methylpentane has a molecular weight of 398.26 g/mol, XLogP of 6.07, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[difluoro-(1,1,1,2-tetrafluoro-3-methylpentan-3-yl)oxymethyl]-1,1,1,2,3-pentafluoro-3-methylpentane is sourced from PubChem (CID 88907758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).