3,3-bis(1,1,2,2,3,4,4-heptafluorobutoxymethyl)oxetane

C13H12F14O3 — CID 19043787

IUPAC3,3-bis(1,1,2,2,3,4,4-heptafluorobutoxymethyl)oxetane
SMILESFC(F)C(F)C(F)(F)C(F)(F)OCC1(COC(F)(F)C(F)(F)C(F)C(F)F)COC1
InChIInChI=1S/C13H12F14O3/c14-5(7(16)17)10(20,21)12(24,25)29-3-9(1-28-2-9)4-30-13(26,27)11(22,23)6(15)8(18)19/h5-8H,1-4H2
InChIKeyFWLHBZWPWLWWKX-UHFFFAOYSA-N
MW482.21 g/mol
LogP4.70
Rot. Bonds12

About 3,3-bis(1,1,2,2,3,4,4-heptafluorobutoxymethyl)oxetane

3,3-bis(1,1,2,2,3,4,4-heptafluorobutoxymethyl)oxetane (PubChem CID 19043787) has the molecular formula C13H12F14O3 and a molecular weight of 482.21 g/mol. Its IUPAC name is 3,3-bis(1,1,2,2,3,4,4-heptafluorobutoxymethyl)oxetane.

Molecular Properties

Compound Name3,3-bis(1,1,2,2,3,4,4-heptafluorobutoxymethyl)oxetane
PubChem CID19043787
Molecular FormulaC13H12F14O3
Molecular Weight482.21 g/mol
Exact Mass482.06
IUPAC Name3,3-bis(1,1,2,2,3,4,4-heptafluorobutoxymethyl)oxetane
SMILESFC(F)C(F)C(F)(F)C(F)(F)OCC1(COC(F)(F)C(F)(F)C(F)C(F)F)COC1
InChIInChI=1S/C13H12F14O3/c14-5(7(16)17)10(20,21)12(24,25)29-3-9(1-28-2-9)4-30-13(26,27)11(22,23)6(15)8(18)19/h5-8H,1-4H2
InChIKeyFWLHBZWPWLWWKX-UHFFFAOYSA-N
XLogP4.70
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
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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Related Compounds

Oxetane, 3-methyl-3-[(2,2,3,3,3-pentafluoropropoxy)methyl]-
CID 57507141
Oxetane, 3-methyl-3-[(2,2,2-trifluoroethoxy)methyl]-
CID 15457423
3-[(2,2,3,3,4,4,4-Heptafluorobutoxy)methyl]-3-methyloxetane
CID 22015266
3,3-Bis(2,2,3,3,4,4,5,5-octafluoropentoxymethyl)oxetane
CID 430785
3-(1,1,2,3,3,3-Hexafluoropropoxymethyl)-3-methyloxetane
CID 11172786
Oxetane, 3,3-bis[(2,2,2-trifluoroethoxy)methyl]-
CID 11818371
3-Methyl-3-(1,1,2,3,3,4,4,4-octafluorobutoxymethyl)oxetane
CID 12010403
1,3-Bis(1,1,2,2-tetrafluoroethoxy)-2,2-bis(1,1,2,2-tetrafluoroethoxymethyl)propane
CID 15155951
3,3-Bis[difluoro(1,1,1,2,3-pentafluoropropan-2-yloxy)methyl]oxetane
CID 20372924
3-Methyl-3-(1,1,2-trifluoroethoxymethyl)oxetane
CID 22015273
3-(2,2,3,3,4,4,4-Heptafluorobutoxymethyl)-3-(2,2,2-trifluoroethoxymethyl)oxetane
CID 22247105
3,3-Bis(2,2,3,3,4,4,4-heptafluorobutoxymethyl) oxetane
CID 22247108

Frequently Asked Questions

What is the IUPAC name of 3,3-bis(1,1,2,2,3,4,4-heptafluorobutoxymethyl)oxetane?
The IUPAC name of 3,3-bis(1,1,2,2,3,4,4-heptafluorobutoxymethyl)oxetane (CID 19043787) is 3,3-bis(1,1,2,2,3,4,4-heptafluorobutoxymethyl)oxetane.
What is the SMILES notation for 3,3-bis(1,1,2,2,3,4,4-heptafluorobutoxymethyl)oxetane?
The canonical SMILES for 3,3-bis(1,1,2,2,3,4,4-heptafluorobutoxymethyl)oxetane is FC(F)C(F)C(F)(F)C(F)(F)OCC1(COC(F)(F)C(F)(F)C(F)C(F)F)COC1.
What is the InChIKey of 3,3-bis(1,1,2,2,3,4,4-heptafluorobutoxymethyl)oxetane?
The InChIKey is FWLHBZWPWLWWKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F14O3/c14-5(7(16)17)10(20,21)12(24,25)29-3-9(1-28-2-9)4-30-13(26,27)11(22,23)6(15)8(18)19/h5-8H,1-4H2.
What are the key properties of 3,3-bis(1,1,2,2,3,4,4-heptafluorobutoxymethyl)oxetane?
3,3-bis(1,1,2,2,3,4,4-heptafluorobutoxymethyl)oxetane has a molecular weight of 482.21 g/mol, XLogP of 4.70, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(1,1,2,2,3,4,4-heptafluorobutoxymethyl)oxetane is sourced from PubChem (CID 19043787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).