2-[difluoro(1,1,2-trifluoroethoxy)methyl]-1,1,1,4,5,5,5-heptafluoropentane;fluoromethane;1,1,2,2-tetrafluoro-1-(fluoromethoxy)propane

C13H14F18O2 — CID 54199223

IUPAC2-[difluoro(1,1,2-trifluoroethoxy)methyl]-1,1,1,4,5,5,5-heptafluoropentane;fluoromethane;1,1,2,2-tetrafluoro-1-(fluoromethoxy)propane
SMILESCC(F)(F)C(F)(F)OCF.CF.FCC(F)(F)OC(F)(F)C(CC(F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H6F12O.C4H5F5O.CH3F/c9-2-5(11,12)21-8(19,20)3(6(13,14)15)1-4(10)7(16,17)18;1-3(6,7)4(8,9)10-2-5;1-2/h3-4H,1-2H2;2H2,1H3;1H3
InChIKeyPOAHWWRNIFPTCH-UHFFFAOYSA-N
MW544.22 g/mol
LogP7.39
Rot. Bonds9

About 2-[difluoro(1,1,2-trifluoroethoxy)methyl]-1,1,1,4,5,5,5-heptafluoropentane;fluoromethane;1,1,2,2-tetrafluoro-1-(fluoromethoxy)propane

2-[difluoro(1,1,2-trifluoroethoxy)methyl]-1,1,1,4,5,5,5-heptafluoropentane;fluoromethane;1,1,2,2-tetrafluoro-1-(fluoromethoxy)propane (PubChem CID 54199223) has the molecular formula C13H14F18O2 and a molecular weight of 544.22 g/mol. Its IUPAC name is 2-[difluoro(1,1,2-trifluoroethoxy)methyl]-1,1,1,4,5,5,5-heptafluoropentane;fluoromethane;1,1,2,2-tetrafluoro-1-(fluoromethoxy)propane.

Molecular Properties

Compound Name2-[difluoro(1,1,2-trifluoroethoxy)methyl]-1,1,1,4,5,5,5-heptafluoropentane;fluoromethane;1,1,2,2-tetrafluoro-1-(fluoromethoxy)propane
PubChem CID54199223
Molecular FormulaC13H14F18O2
Molecular Weight544.22 g/mol
Exact Mass544.07
IUPAC Name2-[difluoro(1,1,2-trifluoroethoxy)methyl]-1,1,1,4,5,5,5-heptafluoropentane;fluoromethane;1,1,2,2-tetrafluoro-1-(fluoromethoxy)propane
SMILESCC(F)(F)C(F)(F)OCF.CF.FCC(F)(F)OC(F)(F)C(CC(F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H6F12O.C4H5F5O.CH3F/c9-2-5(11,12)21-8(19,20)3(6(13,14)15)1-4(10)7(16,17)18;1-3(6,7)4(8,9)10-2-5;1-2/h3-4H,1-2H2;2H2,1H3;1H3
InChIKeyPOAHWWRNIFPTCH-UHFFFAOYSA-N
XLogP7.39
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.22
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[difluoro(1,1,2-trifluoroethoxy)methyl]-1,1,1,4,5,5,5-heptafluoropentane;fluoromethane;1,1,2,2-tetrafluoro-1-(fluoromethoxy)propane with MolForge

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Related Compounds

2-Fluoro-2-methyl-1-(2,2,2-trifluoroethoxy)pentane
CID 10798148
1,1,2,2,3,3,4,4-Octafluoro-5-(2-methylpropoxy)pentane
CID 14595650
1,3-Diethoxy-1,1,2,3,4,4,5,5,5-nonafluoro-2-methylpentane
CID 19761929
1,1,1,2,2,3,4,5,5-Nonafluoro-3,5-dimethoxy-4-methylpentane
CID 19761955
1,1,1,2,2,3,4,5,5,5-Decafluoro-4-methyl-3-(3-methylbutoxy)pentane
CID 19761972
1,1-Difluoro-1-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)pentane
CID 22084403
2-[Difluoro(1,1,2-trifluoroethoxy)methyl]-1,1,1,4,5,5,5-heptafluoropentane
CID 23557659
1,1-Difluoro-1-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)pentane;fluoromethane;1,1,2-trifluoro-1-(trifluoromethoxy)ethane
CID 53725490
1,1,2,4,4,5-Hexafluoro-1-methoxy-2-methylpentane
CID 58419167
1-(1,1-Difluoro-2-methylpropoxy)-4-methylpentane
CID 58422609
2-[Difluoro(1,1,2,2-tetrafluoropropoxy)methyl]-1,1,1,4,5,5,5-heptafluoropentane
CID 58451690
1,1,1,2,3,4,5,5,5-Nonafluoro-2-(propoxymethyl)-4-(trifluoromethyl)pentane
CID 58901193

Frequently Asked Questions

What is the IUPAC name of 2-[difluoro(1,1,2-trifluoroethoxy)methyl]-1,1,1,4,5,5,5-heptafluoropentane;fluoromethane;1,1,2,2-tetrafluoro-1-(fluoromethoxy)propane?
The IUPAC name of 2-[difluoro(1,1,2-trifluoroethoxy)methyl]-1,1,1,4,5,5,5-heptafluoropentane;fluoromethane;1,1,2,2-tetrafluoro-1-(fluoromethoxy)propane (CID 54199223) is 2-[difluoro(1,1,2-trifluoroethoxy)methyl]-1,1,1,4,5,5,5-heptafluoropentane;fluoromethane;1,1,2,2-tetrafluoro-1-(fluoromethoxy)propane.
What is the SMILES notation for 2-[difluoro(1,1,2-trifluoroethoxy)methyl]-1,1,1,4,5,5,5-heptafluoropentane;fluoromethane;1,1,2,2-tetrafluoro-1-(fluoromethoxy)propane?
The canonical SMILES for 2-[difluoro(1,1,2-trifluoroethoxy)methyl]-1,1,1,4,5,5,5-heptafluoropentane;fluoromethane;1,1,2,2-tetrafluoro-1-(fluoromethoxy)propane is CC(F)(F)C(F)(F)OCF.CF.FCC(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-trifluoroethoxy)methyl]-1,1,1,4,5,5,5-heptafluoropentane;fluoromethane;1,1,2,2-tetrafluoro-1-(fluoromethoxy)propane?
The InChIKey is POAHWWRNIFPTCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F12O.C4H5F5O.CH3F/c9-2-5(11,12)21-8(19,20)3(6(13,14)15)1-4(10)7(16,17)18;1-3(6,7)4(8,9)10-2-5;1-2/h3-4H,1-2H2;2H2,1H3;1H3.
What are the key properties of 2-[difluoro(1,1,2-trifluoroethoxy)methyl]-1,1,1,4,5,5,5-heptafluoropentane;fluoromethane;1,1,2,2-tetrafluoro-1-(fluoromethoxy)propane?
2-[difluoro(1,1,2-trifluoroethoxy)methyl]-1,1,1,4,5,5,5-heptafluoropentane;fluoromethane;1,1,2,2-tetrafluoro-1-(fluoromethoxy)propane has a molecular weight of 544.22 g/mol, XLogP of 7.39, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[difluoro(1,1,2-trifluoroethoxy)methyl]-1,1,1,4,5,5,5-heptafluoropentane;fluoromethane;1,1,2,2-tetrafluoro-1-(fluoromethoxy)propane is sourced from PubChem (CID 54199223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).