3,3-bis(2,2,3,3,4,4,4-heptafluorobutoxymethyl)oxetane

C13H12F14O3 — CID 22247108

IUPAC3,3-bis(2,2,3,3,4,4,4-heptafluorobutoxymethyl)oxetane
SMILESFC(F)(F)C(F)(F)C(F)(F)COCC1(COCC(F)(F)C(F)(F)C(F)(F)F)COC1
InChIInChI=1S/C13H12F14O3/c14-8(15,10(18,19)12(22,23)24)5-29-3-7(1-28-2-7)4-30-6-9(16,17)11(20,21)13(25,26)27/h1-6H2
InChIKeyQKFCXWZBHYFIHE-UHFFFAOYSA-N
MW482.21 g/mol
LogP4.70
Rot. Bonds10

About 3,3-bis(2,2,3,3,4,4,4-heptafluorobutoxymethyl)oxetane

3,3-bis(2,2,3,3,4,4,4-heptafluorobutoxymethyl)oxetane (PubChem CID 22247108) has the molecular formula C13H12F14O3 and a molecular weight of 482.21 g/mol. Its IUPAC name is 3,3-bis(2,2,3,3,4,4,4-heptafluorobutoxymethyl)oxetane.

Molecular Properties

Compound Name3,3-bis(2,2,3,3,4,4,4-heptafluorobutoxymethyl)oxetane
PubChem CID22247108
Molecular FormulaC13H12F14O3
Molecular Weight482.21 g/mol
Exact Mass482.06
IUPAC Name3,3-bis(2,2,3,3,4,4,4-heptafluorobutoxymethyl)oxetane
SMILESFC(F)(F)C(F)(F)C(F)(F)COCC1(COCC(F)(F)C(F)(F)C(F)(F)F)COC1
InChIInChI=1S/C13H12F14O3/c14-8(15,10(18,19)12(22,23)24)5-29-3-7(1-28-2-7)4-30-6-9(16,17)11(20,21)13(25,26)27/h1-6H2
InChIKeyQKFCXWZBHYFIHE-UHFFFAOYSA-N
XLogP4.70
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.21
LogP ≤ 54.70
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 3,3-bis(2,2,3,3,4,4,4-heptafluorobutoxymethyl)oxetane?
The IUPAC name of 3,3-bis(2,2,3,3,4,4,4-heptafluorobutoxymethyl)oxetane (CID 22247108) is 3,3-bis(2,2,3,3,4,4,4-heptafluorobutoxymethyl)oxetane.
What is the SMILES notation for 3,3-bis(2,2,3,3,4,4,4-heptafluorobutoxymethyl)oxetane?
The canonical SMILES for 3,3-bis(2,2,3,3,4,4,4-heptafluorobutoxymethyl)oxetane is FC(F)(F)C(F)(F)C(F)(F)COCC1(COCC(F)(F)C(F)(F)C(F)(F)F)COC1.
What is the InChIKey of 3,3-bis(2,2,3,3,4,4,4-heptafluorobutoxymethyl)oxetane?
The InChIKey is QKFCXWZBHYFIHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F14O3/c14-8(15,10(18,19)12(22,23)24)5-29-3-7(1-28-2-7)4-30-6-9(16,17)11(20,21)13(25,26)27/h1-6H2.
What are the key properties of 3,3-bis(2,2,3,3,4,4,4-heptafluorobutoxymethyl)oxetane?
3,3-bis(2,2,3,3,4,4,4-heptafluorobutoxymethyl)oxetane has a molecular weight of 482.21 g/mol, XLogP of 4.70, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(2,2,3,3,4,4,4-heptafluorobutoxymethyl)oxetane is sourced from PubChem (CID 22247108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).