3-[4,4-bis(1,1,2,2-tetrafluoroethoxymethyl)hexyl]-3-(1,1,2,2-tetrafluoroethoxymethyl)oxetane

C18H24F12O4 — CID 20730828

IUPAC3-[4,4-bis(1,1,2,2-tetrafluoroethoxymethyl)hexyl]-3-(1,1,2,2-tetrafluoroethoxymethyl)oxetane
SMILESCCC(CCCC1(COC(F)(F)C(F)F)COC1)(COC(F)(F)C(F)F)COC(F)(F)C(F)F
InChIInChI=1S/C18H24F12O4/c1-2-14(8-32-16(25,26)11(19)20,9-33-17(27,28)12(21)22)4-3-5-15(6-31-7-15)10-34-18(29,30)13(23)24/h11-13H,2-10H2,1H3
InChIKeyIQOAXIKSHUXHCS-UHFFFAOYSA-N
MW532.36 g/mol
LogP6.19
Rot. Bonds17

About 3-[4,4-bis(1,1,2,2-tetrafluoroethoxymethyl)hexyl]-3-(1,1,2,2-tetrafluoroethoxymethyl)oxetane

3-[4,4-bis(1,1,2,2-tetrafluoroethoxymethyl)hexyl]-3-(1,1,2,2-tetrafluoroethoxymethyl)oxetane (PubChem CID 20730828) has the molecular formula C18H24F12O4 and a molecular weight of 532.36 g/mol. Its IUPAC name is 3-[4,4-bis(1,1,2,2-tetrafluoroethoxymethyl)hexyl]-3-(1,1,2,2-tetrafluoroethoxymethyl)oxetane.

Molecular Properties

Compound Name3-[4,4-bis(1,1,2,2-tetrafluoroethoxymethyl)hexyl]-3-(1,1,2,2-tetrafluoroethoxymethyl)oxetane
PubChem CID20730828
Molecular FormulaC18H24F12O4
Molecular Weight532.36 g/mol
Exact Mass532.15
IUPAC Name3-[4,4-bis(1,1,2,2-tetrafluoroethoxymethyl)hexyl]-3-(1,1,2,2-tetrafluoroethoxymethyl)oxetane
SMILESCCC(CCCC1(COC(F)(F)C(F)F)COC1)(COC(F)(F)C(F)F)COC(F)(F)C(F)F
InChIInChI=1S/C18H24F12O4/c1-2-14(8-32-16(25,26)11(19)20,9-33-17(27,28)12(21)22)4-3-5-15(6-31-7-15)10-34-18(29,30)13(23)24/h11-13H,2-10H2,1H3
InChIKeyIQOAXIKSHUXHCS-UHFFFAOYSA-N
XLogP6.19
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.36
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3-[4,4-bis(1,1,2,2-tetrafluoroethoxymethyl)hexyl]-3-(1,1,2,2-tetrafluoroethoxymethyl)oxetane?
The IUPAC name of 3-[4,4-bis(1,1,2,2-tetrafluoroethoxymethyl)hexyl]-3-(1,1,2,2-tetrafluoroethoxymethyl)oxetane (CID 20730828) is 3-[4,4-bis(1,1,2,2-tetrafluoroethoxymethyl)hexyl]-3-(1,1,2,2-tetrafluoroethoxymethyl)oxetane.
What is the SMILES notation for 3-[4,4-bis(1,1,2,2-tetrafluoroethoxymethyl)hexyl]-3-(1,1,2,2-tetrafluoroethoxymethyl)oxetane?
The canonical SMILES for 3-[4,4-bis(1,1,2,2-tetrafluoroethoxymethyl)hexyl]-3-(1,1,2,2-tetrafluoroethoxymethyl)oxetane is CCC(CCCC1(COC(F)(F)C(F)F)COC1)(COC(F)(F)C(F)F)COC(F)(F)C(F)F.
What is the InChIKey of 3-[4,4-bis(1,1,2,2-tetrafluoroethoxymethyl)hexyl]-3-(1,1,2,2-tetrafluoroethoxymethyl)oxetane?
The InChIKey is IQOAXIKSHUXHCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F12O4/c1-2-14(8-32-16(25,26)11(19)20,9-33-17(27,28)12(21)22)4-3-5-15(6-31-7-15)10-34-18(29,30)13(23)24/h11-13H,2-10H2,1H3.
What are the key properties of 3-[4,4-bis(1,1,2,2-tetrafluoroethoxymethyl)hexyl]-3-(1,1,2,2-tetrafluoroethoxymethyl)oxetane?
3-[4,4-bis(1,1,2,2-tetrafluoroethoxymethyl)hexyl]-3-(1,1,2,2-tetrafluoroethoxymethyl)oxetane has a molecular weight of 532.36 g/mol, XLogP of 6.19, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4,4-bis(1,1,2,2-tetrafluoroethoxymethyl)hexyl]-3-(1,1,2,2-tetrafluoroethoxymethyl)oxetane is sourced from PubChem (CID 20730828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).