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

C19H30F18O2 — CID 90787644

IUPAC2-[difluoro(1,1,2-trifluoroethoxy)methyl]-1,1,1,4,5,5,5-heptafluoropentane;fluoromethane;propane;1,1,2,2-tetrafluoro-1-(fluoromethoxy)propane
SMILESCC(F)(F)C(F)(F)OCF.CCC.CCC.CF.FCC(F)(F)OC(F)(F)C(CC(F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H6F12O.C4H5F5O.2C3H8.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;2*1-3-2;1-2/h3-4H,1-2H2;2H2,1H3;2*3H2,1-2H3;1H3
InChIKeyRPCSAMQZLHPWPP-UHFFFAOYSA-N
MW632.41 g/mol
LogP10.22
Rot. Bonds9

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

2-[difluoro(1,1,2-trifluoroethoxy)methyl]-1,1,1,4,5,5,5-heptafluoropentane;fluoromethane;propane;1,1,2,2-tetrafluoro-1-(fluoromethoxy)propane (PubChem CID 90787644) has the molecular formula C19H30F18O2 and a molecular weight of 632.41 g/mol. Its IUPAC name is 2-[difluoro(1,1,2-trifluoroethoxy)methyl]-1,1,1,4,5,5,5-heptafluoropentane;fluoromethane;propane;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;propane;1,1,2,2-tetrafluoro-1-(fluoromethoxy)propane
PubChem CID90787644
Molecular FormulaC19H30F18O2
Molecular Weight632.41 g/mol
Exact Mass632.20
IUPAC Name2-[difluoro(1,1,2-trifluoroethoxy)methyl]-1,1,1,4,5,5,5-heptafluoropentane;fluoromethane;propane;1,1,2,2-tetrafluoro-1-(fluoromethoxy)propane
SMILESCC(F)(F)C(F)(F)OCF.CCC.CCC.CF.FCC(F)(F)OC(F)(F)C(CC(F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H6F12O.C4H5F5O.2C3H8.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;2*1-3-2;1-2/h3-4H,1-2H2;2H2,1H3;2*3H2,1-2H3;1H3
InChIKeyRPCSAMQZLHPWPP-UHFFFAOYSA-N
XLogP10.22
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.41
LogP ≤ 510.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-trifluoroethoxy)methyl]-1,1,1,4,5,5,5-heptafluoropentane;fluoromethane;propane;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;propane;1,1,2,2-tetrafluoro-1-(fluoromethoxy)propane (CID 90787644) is 2-[difluoro(1,1,2-trifluoroethoxy)methyl]-1,1,1,4,5,5,5-heptafluoropentane;fluoromethane;propane;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;propane;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;propane;1,1,2,2-tetrafluoro-1-(fluoromethoxy)propane is CC(F)(F)C(F)(F)OCF.CCC.CCC.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;propane;1,1,2,2-tetrafluoro-1-(fluoromethoxy)propane?
The InChIKey is RPCSAMQZLHPWPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F12O.C4H5F5O.2C3H8.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;2*1-3-2;1-2/h3-4H,1-2H2;2H2,1H3;2*3H2,1-2H3;1H3.
What are the key properties of 2-[difluoro(1,1,2-trifluoroethoxy)methyl]-1,1,1,4,5,5,5-heptafluoropentane;fluoromethane;propane;1,1,2,2-tetrafluoro-1-(fluoromethoxy)propane?
2-[difluoro(1,1,2-trifluoroethoxy)methyl]-1,1,1,4,5,5,5-heptafluoropentane;fluoromethane;propane;1,1,2,2-tetrafluoro-1-(fluoromethoxy)propane has a molecular weight of 632.41 g/mol, XLogP of 10.22, 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;propane;1,1,2,2-tetrafluoro-1-(fluoromethoxy)propane is sourced from PubChem (CID 90787644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).