2-[difluoro(1,1,2,2-tetrafluoropropoxy)methyl]-1,1,1,4,5,5,5-heptafluoropentane

C9H7F13O — CID 58451690

IUPAC2-[difluoro(1,1,2,2-tetrafluoropropoxy)methyl]-1,1,1,4,5,5,5-heptafluoropentane
SMILESCC(F)(F)C(F)(F)OC(F)(F)C(CC(F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H7F13O/c1-5(11,12)9(21,22)23-8(19,20)3(6(13,14)15)2-4(10)7(16,17)18/h3-4H,2H2,1H3
InChIKeyZIYFWZPILLSQGX-UHFFFAOYSA-N
MW378.13 g/mol
LogP5.31
Rot. Bonds6

About 2-[difluoro(1,1,2,2-tetrafluoropropoxy)methyl]-1,1,1,4,5,5,5-heptafluoropentane

2-[difluoro(1,1,2,2-tetrafluoropropoxy)methyl]-1,1,1,4,5,5,5-heptafluoropentane (PubChem CID 58451690) has the molecular formula C9H7F13O and a molecular weight of 378.13 g/mol. Its IUPAC name is 2-[difluoro(1,1,2,2-tetrafluoropropoxy)methyl]-1,1,1,4,5,5,5-heptafluoropentane.

Molecular Properties

Compound Name2-[difluoro(1,1,2,2-tetrafluoropropoxy)methyl]-1,1,1,4,5,5,5-heptafluoropentane
PubChem CID58451690
Molecular FormulaC9H7F13O
Molecular Weight378.13 g/mol
Exact Mass378.03
IUPAC Name2-[difluoro(1,1,2,2-tetrafluoropropoxy)methyl]-1,1,1,4,5,5,5-heptafluoropentane
SMILESCC(F)(F)C(F)(F)OC(F)(F)C(CC(F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H7F13O/c1-5(11,12)9(21,22)23-8(19,20)3(6(13,14)15)2-4(10)7(16,17)18/h3-4H,2H2,1H3
InChIKeyZIYFWZPILLSQGX-UHFFFAOYSA-N
XLogP5.31
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.13
LogP ≤ 55.31
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 2-[difluoro(1,1,2,2-tetrafluoropropoxy)methyl]-1,1,1,4,5,5,5-heptafluoropentane?
The IUPAC name of 2-[difluoro(1,1,2,2-tetrafluoropropoxy)methyl]-1,1,1,4,5,5,5-heptafluoropentane (CID 58451690) is 2-[difluoro(1,1,2,2-tetrafluoropropoxy)methyl]-1,1,1,4,5,5,5-heptafluoropentane.
What is the SMILES notation for 2-[difluoro(1,1,2,2-tetrafluoropropoxy)methyl]-1,1,1,4,5,5,5-heptafluoropentane?
The canonical SMILES for 2-[difluoro(1,1,2,2-tetrafluoropropoxy)methyl]-1,1,1,4,5,5,5-heptafluoropentane is CC(F)(F)C(F)(F)OC(F)(F)C(CC(F)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-[difluoro(1,1,2,2-tetrafluoropropoxy)methyl]-1,1,1,4,5,5,5-heptafluoropentane?
The InChIKey is ZIYFWZPILLSQGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F13O/c1-5(11,12)9(21,22)23-8(19,20)3(6(13,14)15)2-4(10)7(16,17)18/h3-4H,2H2,1H3.
What are the key properties of 2-[difluoro(1,1,2,2-tetrafluoropropoxy)methyl]-1,1,1,4,5,5,5-heptafluoropentane?
2-[difluoro(1,1,2,2-tetrafluoropropoxy)methyl]-1,1,1,4,5,5,5-heptafluoropentane has a molecular weight of 378.13 g/mol, XLogP of 5.31, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[difluoro(1,1,2,2-tetrafluoropropoxy)methyl]-1,1,1,4,5,5,5-heptafluoropentane is sourced from PubChem (CID 58451690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).