1-[1,1,2,2,3,3,3-heptafluoropropyl(2-methylpropoxy)phosphoryl]oxy-2-methylpropane

C11H18F7O3P — CID 13141506

IUPAC1-[1,1,2,2,3,3,3-heptafluoropropyl(2-methylpropoxy)phosphoryl]oxy-2-methylpropane
SMILESCC(C)COP(=O)(OCC(C)C)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H18F7O3P/c1-7(2)5-20-22(19,21-6-8(3)4)11(17,18)9(12,13)10(14,15)16/h7-8H,5-6H2,1-4H3
InChIKeyMLNPKOAAMYSVRV-UHFFFAOYSA-N
MW362.22 g/mol
LogP5.32
Rot. Bonds8

About 1-[1,1,2,2,3,3,3-heptafluoropropyl(2-methylpropoxy)phosphoryl]oxy-2-methylpropane

1-[1,1,2,2,3,3,3-heptafluoropropyl(2-methylpropoxy)phosphoryl]oxy-2-methylpropane (PubChem CID 13141506) has the molecular formula C11H18F7O3P and a molecular weight of 362.22 g/mol. Its IUPAC name is 1-[1,1,2,2,3,3,3-heptafluoropropyl(2-methylpropoxy)phosphoryl]oxy-2-methylpropane.

Molecular Properties

Compound Name1-[1,1,2,2,3,3,3-heptafluoropropyl(2-methylpropoxy)phosphoryl]oxy-2-methylpropane
PubChem CID13141506
Molecular FormulaC11H18F7O3P
Molecular Weight362.22 g/mol
Exact Mass362.09
IUPAC Name1-[1,1,2,2,3,3,3-heptafluoropropyl(2-methylpropoxy)phosphoryl]oxy-2-methylpropane
SMILESCC(C)COP(=O)(OCC(C)C)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H18F7O3P/c1-7(2)5-20-22(19,21-6-8(3)4)11(17,18)9(12,13)10(14,15)16/h7-8H,5-6H2,1-4H3
InChIKeyMLNPKOAAMYSVRV-UHFFFAOYSA-N
XLogP5.32
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.22
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1,1,2,2,3,3,3-heptafluoropropyl(2-methylpropoxy)phosphoryl]oxy-2-methylpropane?
The IUPAC name of 1-[1,1,2,2,3,3,3-heptafluoropropyl(2-methylpropoxy)phosphoryl]oxy-2-methylpropane (CID 13141506) is 1-[1,1,2,2,3,3,3-heptafluoropropyl(2-methylpropoxy)phosphoryl]oxy-2-methylpropane.
What is the SMILES notation for 1-[1,1,2,2,3,3,3-heptafluoropropyl(2-methylpropoxy)phosphoryl]oxy-2-methylpropane?
The canonical SMILES for 1-[1,1,2,2,3,3,3-heptafluoropropyl(2-methylpropoxy)phosphoryl]oxy-2-methylpropane is CC(C)COP(=O)(OCC(C)C)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-[1,1,2,2,3,3,3-heptafluoropropyl(2-methylpropoxy)phosphoryl]oxy-2-methylpropane?
The InChIKey is MLNPKOAAMYSVRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F7O3P/c1-7(2)5-20-22(19,21-6-8(3)4)11(17,18)9(12,13)10(14,15)16/h7-8H,5-6H2,1-4H3.
What are the key properties of 1-[1,1,2,2,3,3,3-heptafluoropropyl(2-methylpropoxy)phosphoryl]oxy-2-methylpropane?
1-[1,1,2,2,3,3,3-heptafluoropropyl(2-methylpropoxy)phosphoryl]oxy-2-methylpropane has a molecular weight of 362.22 g/mol, XLogP of 5.32, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,1,2,2,3,3,3-heptafluoropropyl(2-methylpropoxy)phosphoryl]oxy-2-methylpropane is sourced from PubChem (CID 13141506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).