dimethyl [2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2-tetrafluoropropoxy)propoxy]propyl] phosphate

C11H11F14O6P — CID 122450437

IUPACdimethyl [2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2-tetrafluoropropoxy)propoxy]propyl] phosphate
SMILESCOP(=O)(OC)OCC(F)(OC(F)(F)C(F)(OC(F)(F)C(C)(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H11F14O6P/c1-5(12,13)10(22,23)31-7(15,9(19,20)21)11(24,25)30-6(14,8(16,17)18)4-29-32(26,27-2)28-3/h4H2,1-3H3
InChIKeyXNTNDLCQRLVCPN-UHFFFAOYSA-N
MW536.15 g/mol
LogP5.73
Rot. Bonds11

About dimethyl [2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2-tetrafluoropropoxy)propoxy]propyl] phosphate

dimethyl [2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2-tetrafluoropropoxy)propoxy]propyl] phosphate (PubChem CID 122450437) has the molecular formula C11H11F14O6P and a molecular weight of 536.15 g/mol. Its IUPAC name is dimethyl [2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2-tetrafluoropropoxy)propoxy]propyl] phosphate.

Molecular Properties

Compound Namedimethyl [2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2-tetrafluoropropoxy)propoxy]propyl] phosphate
PubChem CID122450437
Molecular FormulaC11H11F14O6P
Molecular Weight536.15 g/mol
Exact Mass536.01
IUPAC Namedimethyl [2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2-tetrafluoropropoxy)propoxy]propyl] phosphate
SMILESCOP(=O)(OC)OCC(F)(OC(F)(F)C(F)(OC(F)(F)C(C)(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H11F14O6P/c1-5(12,13)10(22,23)31-7(15,9(19,20)21)11(24,25)30-6(14,8(16,17)18)4-29-32(26,27-2)28-3/h4H2,1-3H3
InChIKeyXNTNDLCQRLVCPN-UHFFFAOYSA-N
XLogP5.73
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.15
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 dimethyl [2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2-tetrafluoropropoxy)propoxy]propyl] phosphate?
The IUPAC name of dimethyl [2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2-tetrafluoropropoxy)propoxy]propyl] phosphate (CID 122450437) is dimethyl [2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2-tetrafluoropropoxy)propoxy]propyl] phosphate.
What is the SMILES notation for dimethyl [2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2-tetrafluoropropoxy)propoxy]propyl] phosphate?
The canonical SMILES for dimethyl [2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2-tetrafluoropropoxy)propoxy]propyl] phosphate is COP(=O)(OC)OCC(F)(OC(F)(F)C(F)(OC(F)(F)C(C)(F)F)C(F)(F)F)C(F)(F)F.
What is the InChIKey of dimethyl [2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2-tetrafluoropropoxy)propoxy]propyl] phosphate?
The InChIKey is XNTNDLCQRLVCPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F14O6P/c1-5(12,13)10(22,23)31-7(15,9(19,20)21)11(24,25)30-6(14,8(16,17)18)4-29-32(26,27-2)28-3/h4H2,1-3H3.
What are the key properties of dimethyl [2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2-tetrafluoropropoxy)propoxy]propyl] phosphate?
dimethyl [2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2-tetrafluoropropoxy)propoxy]propyl] phosphate has a molecular weight of 536.15 g/mol, XLogP of 5.73, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl [2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2-tetrafluoropropoxy)propoxy]propyl] phosphate is sourced from PubChem (CID 122450437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).