difluoromethane;fluoromethane;molecular iodine;2,2,3,5,6-pentafluoro-3-methyl-6-(trifluoromethyl)-5-(3,3,3-trifluoropropyl)-1,4-dioxane

C11H12F14I2O2 — CID 91501319

IUPACdifluoromethane;fluoromethane;molecular iodine;2,2,3,5,6-pentafluoro-3-methyl-6-(trifluoromethyl)-5-(3,3,3-trifluoropropyl)-1,4-dioxane
SMILESCC1(F)OC(F)(CCC(F)(F)F)C(F)(C(F)(F)F)OC1(F)F.CF.FCF.II
InChIInChI=1S/C9H7F11O2.CH2F2.CH3F.I2/c1-4(10)9(19,20)22-7(15,8(16,17)18)5(11,21-4)2-3-6(12,13)14;2-1-3;2*1-2/h2-3H2,1H3;1H2;1H3;
InChIKeyCXPDLKKHZYWUSC-UHFFFAOYSA-N
MW695.99 g/mol
LogP7.79
Rot. Bonds2

About difluoromethane;fluoromethane;molecular iodine;2,2,3,5,6-pentafluoro-3-methyl-6-(trifluoromethyl)-5-(3,3,3-trifluoropropyl)-1,4-dioxane

difluoromethane;fluoromethane;molecular iodine;2,2,3,5,6-pentafluoro-3-methyl-6-(trifluoromethyl)-5-(3,3,3-trifluoropropyl)-1,4-dioxane (PubChem CID 91501319) has the molecular formula C11H12F14I2O2 and a molecular weight of 695.99 g/mol. Its IUPAC name is difluoromethane;fluoromethane;molecular iodine;2,2,3,5,6-pentafluoro-3-methyl-6-(trifluoromethyl)-5-(3,3,3-trifluoropropyl)-1,4-dioxane.

Molecular Properties

Compound Namedifluoromethane;fluoromethane;molecular iodine;2,2,3,5,6-pentafluoro-3-methyl-6-(trifluoromethyl)-5-(3,3,3-trifluoropropyl)-1,4-dioxane
PubChem CID91501319
Molecular FormulaC11H12F14I2O2
Molecular Weight695.99 g/mol
Exact Mass695.87
IUPAC Namedifluoromethane;fluoromethane;molecular iodine;2,2,3,5,6-pentafluoro-3-methyl-6-(trifluoromethyl)-5-(3,3,3-trifluoropropyl)-1,4-dioxane
SMILESCC1(F)OC(F)(CCC(F)(F)F)C(F)(C(F)(F)F)OC1(F)F.CF.FCF.II
InChIInChI=1S/C9H7F11O2.CH2F2.CH3F.I2/c1-4(10)9(19,20)22-7(15,8(16,17)18)5(11,21-4)2-3-6(12,13)14;2-1-3;2*1-2/h2-3H2,1H3;1H2;1H3;
InChIKeyCXPDLKKHZYWUSC-UHFFFAOYSA-N
XLogP7.79
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.99
LogP ≤ 57.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of difluoromethane;fluoromethane;molecular iodine;2,2,3,5,6-pentafluoro-3-methyl-6-(trifluoromethyl)-5-(3,3,3-trifluoropropyl)-1,4-dioxane?
The IUPAC name of difluoromethane;fluoromethane;molecular iodine;2,2,3,5,6-pentafluoro-3-methyl-6-(trifluoromethyl)-5-(3,3,3-trifluoropropyl)-1,4-dioxane (CID 91501319) is difluoromethane;fluoromethane;molecular iodine;2,2,3,5,6-pentafluoro-3-methyl-6-(trifluoromethyl)-5-(3,3,3-trifluoropropyl)-1,4-dioxane.
What is the SMILES notation for difluoromethane;fluoromethane;molecular iodine;2,2,3,5,6-pentafluoro-3-methyl-6-(trifluoromethyl)-5-(3,3,3-trifluoropropyl)-1,4-dioxane?
The canonical SMILES for difluoromethane;fluoromethane;molecular iodine;2,2,3,5,6-pentafluoro-3-methyl-6-(trifluoromethyl)-5-(3,3,3-trifluoropropyl)-1,4-dioxane is CC1(F)OC(F)(CCC(F)(F)F)C(F)(C(F)(F)F)OC1(F)F.CF.FCF.II.
What is the InChIKey of difluoromethane;fluoromethane;molecular iodine;2,2,3,5,6-pentafluoro-3-methyl-6-(trifluoromethyl)-5-(3,3,3-trifluoropropyl)-1,4-dioxane?
The InChIKey is CXPDLKKHZYWUSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F11O2.CH2F2.CH3F.I2/c1-4(10)9(19,20)22-7(15,8(16,17)18)5(11,21-4)2-3-6(12,13)14;2-1-3;2*1-2/h2-3H2,1H3;1H2;1H3;.
What are the key properties of difluoromethane;fluoromethane;molecular iodine;2,2,3,5,6-pentafluoro-3-methyl-6-(trifluoromethyl)-5-(3,3,3-trifluoropropyl)-1,4-dioxane?
difluoromethane;fluoromethane;molecular iodine;2,2,3,5,6-pentafluoro-3-methyl-6-(trifluoromethyl)-5-(3,3,3-trifluoropropyl)-1,4-dioxane has a molecular weight of 695.99 g/mol, XLogP of 7.79, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for difluoromethane;fluoromethane;molecular iodine;2,2,3,5,6-pentafluoro-3-methyl-6-(trifluoromethyl)-5-(3,3,3-trifluoropropyl)-1,4-dioxane is sourced from PubChem (CID 91501319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).