1,1,2,2,3,3,4-heptafluoro-4-methyl-1-(1,1,1,2,2-pentafluoro-3-methylpentan-3-yl)oxyhexane

C13H16F12O — CID 118422545

IUPAC1,1,2,2,3,3,4-heptafluoro-4-methyl-1-(1,1,1,2,2-pentafluoro-3-methylpentan-3-yl)oxyhexane
SMILESCCC(C)(F)C(F)(F)C(F)(F)C(F)(F)OC(C)(CC)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H16F12O/c1-5-7(3,14)9(15,16)11(19,20)13(24,25)26-8(4,6-2)10(17,18)12(21,22)23/h5-6H2,1-4H3
InChIKeyAVOXIEGDUMHMSA-UHFFFAOYSA-N
MW416.25 g/mol
LogP6.37
Rot. Bonds8

About 1,1,2,2,3,3,4-heptafluoro-4-methyl-1-(1,1,1,2,2-pentafluoro-3-methylpentan-3-yl)oxyhexane

1,1,2,2,3,3,4-heptafluoro-4-methyl-1-(1,1,1,2,2-pentafluoro-3-methylpentan-3-yl)oxyhexane (PubChem CID 118422545) has the molecular formula C13H16F12O and a molecular weight of 416.25 g/mol. Its IUPAC name is 1,1,2,2,3,3,4-heptafluoro-4-methyl-1-(1,1,1,2,2-pentafluoro-3-methylpentan-3-yl)oxyhexane.

Molecular Properties

Compound Name1,1,2,2,3,3,4-heptafluoro-4-methyl-1-(1,1,1,2,2-pentafluoro-3-methylpentan-3-yl)oxyhexane
PubChem CID118422545
Molecular FormulaC13H16F12O
Molecular Weight416.25 g/mol
Exact Mass416.10
IUPAC Name1,1,2,2,3,3,4-heptafluoro-4-methyl-1-(1,1,1,2,2-pentafluoro-3-methylpentan-3-yl)oxyhexane
SMILESCCC(C)(F)C(F)(F)C(F)(F)C(F)(F)OC(C)(CC)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H16F12O/c1-5-7(3,14)9(15,16)11(19,20)13(24,25)26-8(4,6-2)10(17,18)12(21,22)23/h5-6H2,1-4H3
InChIKeyAVOXIEGDUMHMSA-UHFFFAOYSA-N
XLogP6.37
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.25
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4-heptafluoro-4-methyl-1-(1,1,1,2,2-pentafluoro-3-methylpentan-3-yl)oxyhexane?
The IUPAC name of 1,1,2,2,3,3,4-heptafluoro-4-methyl-1-(1,1,1,2,2-pentafluoro-3-methylpentan-3-yl)oxyhexane (CID 118422545) is 1,1,2,2,3,3,4-heptafluoro-4-methyl-1-(1,1,1,2,2-pentafluoro-3-methylpentan-3-yl)oxyhexane.
What is the SMILES notation for 1,1,2,2,3,3,4-heptafluoro-4-methyl-1-(1,1,1,2,2-pentafluoro-3-methylpentan-3-yl)oxyhexane?
The canonical SMILES for 1,1,2,2,3,3,4-heptafluoro-4-methyl-1-(1,1,1,2,2-pentafluoro-3-methylpentan-3-yl)oxyhexane is CCC(C)(F)C(F)(F)C(F)(F)C(F)(F)OC(C)(CC)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,2,2,3,3,4-heptafluoro-4-methyl-1-(1,1,1,2,2-pentafluoro-3-methylpentan-3-yl)oxyhexane?
The InChIKey is AVOXIEGDUMHMSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F12O/c1-5-7(3,14)9(15,16)11(19,20)13(24,25)26-8(4,6-2)10(17,18)12(21,22)23/h5-6H2,1-4H3.
What are the key properties of 1,1,2,2,3,3,4-heptafluoro-4-methyl-1-(1,1,1,2,2-pentafluoro-3-methylpentan-3-yl)oxyhexane?
1,1,2,2,3,3,4-heptafluoro-4-methyl-1-(1,1,1,2,2-pentafluoro-3-methylpentan-3-yl)oxyhexane has a molecular weight of 416.25 g/mol, XLogP of 6.37, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4-heptafluoro-4-methyl-1-(1,1,1,2,2-pentafluoro-3-methylpentan-3-yl)oxyhexane is sourced from PubChem (CID 118422545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).