1,1,1,2,2,4,4,5,5,5-decafluoro-3,3-bis(2,2,2-trifluoroethoxy)pentane

C9H4F16O2 — CID 10072322

IUPAC1,1,1,2,2,4,4,5,5,5-decafluoro-3,3-bis(2,2,2-trifluoroethoxy)pentane
SMILESFC(F)(F)COC(OCC(F)(F)F)(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H4F16O2/c10-3(11,12)1-26-7(27-2-4(13,14)15,5(16,17)8(20,21)22)6(18,19)9(23,24)25/h1-2H2
InChIKeyZFCVRCJEAPKKAX-UHFFFAOYSA-N
MW448.10 g/mol
LogP5.24
Rot. Bonds6

About 1,1,1,2,2,4,4,5,5,5-decafluoro-3,3-bis(2,2,2-trifluoroethoxy)pentane

1,1,1,2,2,4,4,5,5,5-decafluoro-3,3-bis(2,2,2-trifluoroethoxy)pentane (PubChem CID 10072322) has the molecular formula C9H4F16O2 and a molecular weight of 448.10 g/mol. Its IUPAC name is 1,1,1,2,2,4,4,5,5,5-decafluoro-3,3-bis(2,2,2-trifluoroethoxy)pentane.

Molecular Properties

Compound Name1,1,1,2,2,4,4,5,5,5-decafluoro-3,3-bis(2,2,2-trifluoroethoxy)pentane
PubChem CID10072322
Molecular FormulaC9H4F16O2
Molecular Weight448.10 g/mol
Exact Mass448.00
IUPAC Name1,1,1,2,2,4,4,5,5,5-decafluoro-3,3-bis(2,2,2-trifluoroethoxy)pentane
SMILESFC(F)(F)COC(OCC(F)(F)F)(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H4F16O2/c10-3(11,12)1-26-7(27-2-4(13,14)15,5(16,17)8(20,21)22)6(18,19)9(23,24)25/h1-2H2
InChIKeyZFCVRCJEAPKKAX-UHFFFAOYSA-N
XLogP5.24
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.10
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

1,1,1,2,2-pentafluoro-2-(2,2,2-trifluoroethoxy)ethane
CID 2775955
2-methyl-2-(2,2,2-trifluoroethoxy)propane
CID 13351891
2,2-bis(2,2,2-trifluoroethoxy)propane
CID 18927635
2-[dichloro(2,2,2-trifluoroethoxy)methoxy]-1,1,1-trifluoroethane
CID 14203788
(1R,2R)-1,2-dibromo-1,2,3,3,3-pentafluoro-1-(2,2,2-trifluoroethoxy)propane
CID 97290831
2-(3-ethoxy-1,1,1,2-tetrafluoropropan-2-yl)oxy-1,1,1,3,3,3-hexafluoro-2-(2,2,2-trifluoroethoxy)propane
CID 156627224
bis(2,2,2-trifluoroethoxy)silane
CID 154503905
2,2,2-trifluoroethyl 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate
CID 87182986
fluoromethane;methane;1,1,1,2,3-pentafluoro-2-(2,2,2-trifluoroethoxy)propane;tetrafluoromethane
CID 161210390
1,1,2,3,3-pentafluoro-1-(2,2,2-trifluoroethoxy)propane
CID 171776185
(2R)-1,1,1,2,3,3-hexafluoro-3-(2,2,2-trifluoroethoxy)propane
CID 97291102
2-bromo-1,1,2-trifluoro-1-(2,2,2-trifluoroethoxy)ethane
CID 86205974

Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,2,4,4,5,5,5-decafluoro-3,3-bis(2,2,2-trifluoroethoxy)pentane?
The IUPAC name of 1,1,1,2,2,4,4,5,5,5-decafluoro-3,3-bis(2,2,2-trifluoroethoxy)pentane (CID 10072322) is 1,1,1,2,2,4,4,5,5,5-decafluoro-3,3-bis(2,2,2-trifluoroethoxy)pentane.
What is the SMILES notation for 1,1,1,2,2,4,4,5,5,5-decafluoro-3,3-bis(2,2,2-trifluoroethoxy)pentane?
The canonical SMILES for 1,1,1,2,2,4,4,5,5,5-decafluoro-3,3-bis(2,2,2-trifluoroethoxy)pentane is FC(F)(F)COC(OCC(F)(F)F)(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,1,2,2,4,4,5,5,5-decafluoro-3,3-bis(2,2,2-trifluoroethoxy)pentane?
The InChIKey is ZFCVRCJEAPKKAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4F16O2/c10-3(11,12)1-26-7(27-2-4(13,14)15,5(16,17)8(20,21)22)6(18,19)9(23,24)25/h1-2H2.
What are the key properties of 1,1,1,2,2,4,4,5,5,5-decafluoro-3,3-bis(2,2,2-trifluoroethoxy)pentane?
1,1,1,2,2,4,4,5,5,5-decafluoro-3,3-bis(2,2,2-trifluoroethoxy)pentane has a molecular weight of 448.10 g/mol, XLogP of 5.24, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,2,4,4,5,5,5-decafluoro-3,3-bis(2,2,2-trifluoroethoxy)pentane is sourced from PubChem (CID 10072322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).