2-[difluoro-[1,1,2,3,3,4,4-heptafluoro-2-(trifluoromethyl)pentoxy]methyl]-1,1,1,2,3,3,4,4-octafluoropentane

C12H6F20O — CID 150100878

IUPAC2-[difluoro-[1,1,2,3,3,4,4-heptafluoro-2-(trifluoromethyl)pentoxy]methyl]-1,1,1,2,3,3,4,4-octafluoropentane
SMILESCC(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)OC(F)(F)C(F)(C(F)(F)F)C(F)(F)C(C)(F)F
InChIInChI=1S/C12H6F20O/c1-3(13,14)7(19,20)5(17,9(23,24)25)11(29,30)33-12(31,32)6(18,10(26,27)28)8(21,22)4(2,15)16/h1-2H3
InChIKeyDVFJSMGWVYQIGK-UHFFFAOYSA-N
MW546.14 g/mol
LogP7.31
Rot. Bonds8

About 2-[difluoro-[1,1,2,3,3,4,4-heptafluoro-2-(trifluoromethyl)pentoxy]methyl]-1,1,1,2,3,3,4,4-octafluoropentane

2-[difluoro-[1,1,2,3,3,4,4-heptafluoro-2-(trifluoromethyl)pentoxy]methyl]-1,1,1,2,3,3,4,4-octafluoropentane (PubChem CID 150100878) has the molecular formula C12H6F20O and a molecular weight of 546.14 g/mol. Its IUPAC name is 2-[difluoro-[1,1,2,3,3,4,4-heptafluoro-2-(trifluoromethyl)pentoxy]methyl]-1,1,1,2,3,3,4,4-octafluoropentane.

Molecular Properties

Compound Name2-[difluoro-[1,1,2,3,3,4,4-heptafluoro-2-(trifluoromethyl)pentoxy]methyl]-1,1,1,2,3,3,4,4-octafluoropentane
PubChem CID150100878
Molecular FormulaC12H6F20O
Molecular Weight546.14 g/mol
Exact Mass546.01
IUPAC Name2-[difluoro-[1,1,2,3,3,4,4-heptafluoro-2-(trifluoromethyl)pentoxy]methyl]-1,1,1,2,3,3,4,4-octafluoropentane
SMILESCC(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)OC(F)(F)C(F)(C(F)(F)F)C(F)(F)C(C)(F)F
InChIInChI=1S/C12H6F20O/c1-3(13,14)7(19,20)5(17,9(23,24)25)11(29,30)33-12(31,32)6(18,10(26,27)28)8(21,22)4(2,15)16/h1-2H3
InChIKeyDVFJSMGWVYQIGK-UHFFFAOYSA-N
XLogP7.31
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.14
LogP ≤ 57.31
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-[1,1,2,3,3,4,4-heptafluoro-2-(trifluoromethyl)pentoxy]methyl]-1,1,1,2,3,3,4,4-octafluoropentane?
The IUPAC name of 2-[difluoro-[1,1,2,3,3,4,4-heptafluoro-2-(trifluoromethyl)pentoxy]methyl]-1,1,1,2,3,3,4,4-octafluoropentane (CID 150100878) is 2-[difluoro-[1,1,2,3,3,4,4-heptafluoro-2-(trifluoromethyl)pentoxy]methyl]-1,1,1,2,3,3,4,4-octafluoropentane.
What is the SMILES notation for 2-[difluoro-[1,1,2,3,3,4,4-heptafluoro-2-(trifluoromethyl)pentoxy]methyl]-1,1,1,2,3,3,4,4-octafluoropentane?
The canonical SMILES for 2-[difluoro-[1,1,2,3,3,4,4-heptafluoro-2-(trifluoromethyl)pentoxy]methyl]-1,1,1,2,3,3,4,4-octafluoropentane is CC(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)OC(F)(F)C(F)(C(F)(F)F)C(F)(F)C(C)(F)F.
What is the InChIKey of 2-[difluoro-[1,1,2,3,3,4,4-heptafluoro-2-(trifluoromethyl)pentoxy]methyl]-1,1,1,2,3,3,4,4-octafluoropentane?
The InChIKey is DVFJSMGWVYQIGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6F20O/c1-3(13,14)7(19,20)5(17,9(23,24)25)11(29,30)33-12(31,32)6(18,10(26,27)28)8(21,22)4(2,15)16/h1-2H3.
What are the key properties of 2-[difluoro-[1,1,2,3,3,4,4-heptafluoro-2-(trifluoromethyl)pentoxy]methyl]-1,1,1,2,3,3,4,4-octafluoropentane?
2-[difluoro-[1,1,2,3,3,4,4-heptafluoro-2-(trifluoromethyl)pentoxy]methyl]-1,1,1,2,3,3,4,4-octafluoropentane has a molecular weight of 546.14 g/mol, XLogP of 7.31, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[difluoro-[1,1,2,3,3,4,4-heptafluoro-2-(trifluoromethyl)pentoxy]methyl]-1,1,1,2,3,3,4,4-octafluoropentane is sourced from PubChem (CID 150100878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).