1-(1,1,2,2-tetrafluoroethoxy)-2,2-bis(1,1,2,2-tetrafluoroethoxymethyl)pentane

C13H16F12O3 — CID 22967412

IUPAC1-(1,1,2,2-tetrafluoroethoxy)-2,2-bis(1,1,2,2-tetrafluoroethoxymethyl)pentane
SMILESCCCC(COC(F)(F)C(F)F)(COC(F)(F)C(F)F)COC(F)(F)C(F)F
InChIInChI=1S/C13H16F12O3/c1-2-3-10(4-26-11(20,21)7(14)15,5-27-12(22,23)8(16)17)6-28-13(24,25)9(18)19/h7-9H,2-6H2,1H3
InChIKeyCYXRQSSVZSCVLQ-UHFFFAOYSA-N
MW448.24 g/mol
LogP5.40
Rot. Bonds14

About 1-(1,1,2,2-tetrafluoroethoxy)-2,2-bis(1,1,2,2-tetrafluoroethoxymethyl)pentane

1-(1,1,2,2-tetrafluoroethoxy)-2,2-bis(1,1,2,2-tetrafluoroethoxymethyl)pentane (PubChem CID 22967412) has the molecular formula C13H16F12O3 and a molecular weight of 448.24 g/mol. Its IUPAC name is 1-(1,1,2,2-tetrafluoroethoxy)-2,2-bis(1,1,2,2-tetrafluoroethoxymethyl)pentane.

Molecular Properties

Compound Name1-(1,1,2,2-tetrafluoroethoxy)-2,2-bis(1,1,2,2-tetrafluoroethoxymethyl)pentane
PubChem CID22967412
Molecular FormulaC13H16F12O3
Molecular Weight448.24 g/mol
Exact Mass448.09
IUPAC Name1-(1,1,2,2-tetrafluoroethoxy)-2,2-bis(1,1,2,2-tetrafluoroethoxymethyl)pentane
SMILESCCCC(COC(F)(F)C(F)F)(COC(F)(F)C(F)F)COC(F)(F)C(F)F
InChIInChI=1S/C13H16F12O3/c1-2-3-10(4-26-11(20,21)7(14)15,5-27-12(22,23)8(16)17)6-28-13(24,25)9(18)19/h7-9H,2-6H2,1H3
InChIKeyCYXRQSSVZSCVLQ-UHFFFAOYSA-N
XLogP5.40
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.24
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-(1,1,2,2-tetrafluoroethoxy)-2,2-bis(1,1,2,2-tetrafluoroethoxymethyl)pentane?
The IUPAC name of 1-(1,1,2,2-tetrafluoroethoxy)-2,2-bis(1,1,2,2-tetrafluoroethoxymethyl)pentane (CID 22967412) is 1-(1,1,2,2-tetrafluoroethoxy)-2,2-bis(1,1,2,2-tetrafluoroethoxymethyl)pentane.
What is the SMILES notation for 1-(1,1,2,2-tetrafluoroethoxy)-2,2-bis(1,1,2,2-tetrafluoroethoxymethyl)pentane?
The canonical SMILES for 1-(1,1,2,2-tetrafluoroethoxy)-2,2-bis(1,1,2,2-tetrafluoroethoxymethyl)pentane is CCCC(COC(F)(F)C(F)F)(COC(F)(F)C(F)F)COC(F)(F)C(F)F.
What is the InChIKey of 1-(1,1,2,2-tetrafluoroethoxy)-2,2-bis(1,1,2,2-tetrafluoroethoxymethyl)pentane?
The InChIKey is CYXRQSSVZSCVLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F12O3/c1-2-3-10(4-26-11(20,21)7(14)15,5-27-12(22,23)8(16)17)6-28-13(24,25)9(18)19/h7-9H,2-6H2,1H3.
What are the key properties of 1-(1,1,2,2-tetrafluoroethoxy)-2,2-bis(1,1,2,2-tetrafluoroethoxymethyl)pentane?
1-(1,1,2,2-tetrafluoroethoxy)-2,2-bis(1,1,2,2-tetrafluoroethoxymethyl)pentane has a molecular weight of 448.24 g/mol, XLogP of 5.40, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1,2,2-tetrafluoroethoxy)-2,2-bis(1,1,2,2-tetrafluoroethoxymethyl)pentane is sourced from PubChem (CID 22967412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).