2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methoxy-6-methyl-4-(1,1,2,2,2-pentafluoroethyl)oxane

C12H12F12O2 — CID 59010333

IUPAC2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methoxy-6-methyl-4-(1,1,2,2,2-pentafluoroethyl)oxane
SMILESCOC1(C(F)(C(F)(F)F)C(F)(F)F)CC(C(F)(F)C(F)(F)F)CC(C)O1
InChIInChI=1S/C12H12F12O2/c1-5-3-6(8(13,14)10(16,17)18)4-7(25-2,26-5)9(15,11(19,20)21)12(22,23)24/h5-6H,3-4H2,1-2H3
InChIKeyKDBDQSUFHWFXEX-UHFFFAOYSA-N
MW416.20 g/mol
LogP5.17
Rot. Bonds3

About 2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methoxy-6-methyl-4-(1,1,2,2,2-pentafluoroethyl)oxane

2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methoxy-6-methyl-4-(1,1,2,2,2-pentafluoroethyl)oxane (PubChem CID 59010333) has the molecular formula C12H12F12O2 and a molecular weight of 416.20 g/mol. Its IUPAC name is 2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methoxy-6-methyl-4-(1,1,2,2,2-pentafluoroethyl)oxane.

Molecular Properties

Compound Name2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methoxy-6-methyl-4-(1,1,2,2,2-pentafluoroethyl)oxane
PubChem CID59010333
Molecular FormulaC12H12F12O2
Molecular Weight416.20 g/mol
Exact Mass416.06
IUPAC Name2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methoxy-6-methyl-4-(1,1,2,2,2-pentafluoroethyl)oxane
SMILESCOC1(C(F)(C(F)(F)F)C(F)(F)F)CC(C(F)(F)C(F)(F)F)CC(C)O1
InChIInChI=1S/C12H12F12O2/c1-5-3-6(8(13,14)10(16,17)18)4-7(25-2,26-5)9(15,11(19,20)21)12(22,23)24/h5-6H,3-4H2,1-2H3
InChIKeyKDBDQSUFHWFXEX-UHFFFAOYSA-N
XLogP5.17
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.20
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methoxy-6-methyl-4-(1,1,2,2,2-pentafluoroethyl)oxane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methoxy-6-methyl-4-(1,1,2,2,2-pentafluoroethyl)oxane?
The IUPAC name of 2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methoxy-6-methyl-4-(1,1,2,2,2-pentafluoroethyl)oxane (CID 59010333) is 2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methoxy-6-methyl-4-(1,1,2,2,2-pentafluoroethyl)oxane.
What is the SMILES notation for 2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methoxy-6-methyl-4-(1,1,2,2,2-pentafluoroethyl)oxane?
The canonical SMILES for 2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methoxy-6-methyl-4-(1,1,2,2,2-pentafluoroethyl)oxane is COC1(C(F)(C(F)(F)F)C(F)(F)F)CC(C(F)(F)C(F)(F)F)CC(C)O1.
What is the InChIKey of 2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methoxy-6-methyl-4-(1,1,2,2,2-pentafluoroethyl)oxane?
The InChIKey is KDBDQSUFHWFXEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F12O2/c1-5-3-6(8(13,14)10(16,17)18)4-7(25-2,26-5)9(15,11(19,20)21)12(22,23)24/h5-6H,3-4H2,1-2H3.
What are the key properties of 2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methoxy-6-methyl-4-(1,1,2,2,2-pentafluoroethyl)oxane?
2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methoxy-6-methyl-4-(1,1,2,2,2-pentafluoroethyl)oxane has a molecular weight of 416.20 g/mol, XLogP of 5.17, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methoxy-6-methyl-4-(1,1,2,2,2-pentafluoroethyl)oxane is sourced from PubChem (CID 59010333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).