1,1,1,3,3,3-hexafluoropropan-2-yl bis(2,2,2-trifluoroethyl) phosphate

C7H5F12O4P — CID 153437780

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl bis(2,2,2-trifluoroethyl) phosphate
SMILESO=P(OCC(F)(F)F)(OCC(F)(F)F)OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H5F12O4P/c8-4(9,10)1-21-24(20,22-2-5(11,12)13)23-3(6(14,15)16)7(17,18)19/h3H,1-2H2
InChIKeyGDQFZRGLGDONMG-UHFFFAOYSA-N
MW412.06 g/mol
LogP4.76
Rot. Bonds6

About 1,1,1,3,3,3-hexafluoropropan-2-yl bis(2,2,2-trifluoroethyl) phosphate

1,1,1,3,3,3-hexafluoropropan-2-yl bis(2,2,2-trifluoroethyl) phosphate (PubChem CID 153437780) has the molecular formula C7H5F12O4P and a molecular weight of 412.06 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl bis(2,2,2-trifluoroethyl) phosphate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl bis(2,2,2-trifluoroethyl) phosphate
PubChem CID153437780
Molecular FormulaC7H5F12O4P
Molecular Weight412.06 g/mol
Exact Mass411.97
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl bis(2,2,2-trifluoroethyl) phosphate
SMILESO=P(OCC(F)(F)F)(OCC(F)(F)F)OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H5F12O4P/c8-4(9,10)1-21-24(20,22-2-5(11,12)13)23-3(6(14,15)16)7(17,18)19/h3H,1-2H2
InChIKeyGDQFZRGLGDONMG-UHFFFAOYSA-N
XLogP4.76
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.06
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl bis(2,2,2-trifluoroethyl) phosphate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl bis(2,2,2-trifluoroethyl) phosphate (CID 153437780) is 1,1,1,3,3,3-hexafluoropropan-2-yl bis(2,2,2-trifluoroethyl) phosphate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl bis(2,2,2-trifluoroethyl) phosphate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl bis(2,2,2-trifluoroethyl) phosphate is O=P(OCC(F)(F)F)(OCC(F)(F)F)OC(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl bis(2,2,2-trifluoroethyl) phosphate?
The InChIKey is GDQFZRGLGDONMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F12O4P/c8-4(9,10)1-21-24(20,22-2-5(11,12)13)23-3(6(14,15)16)7(17,18)19/h3H,1-2H2.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl bis(2,2,2-trifluoroethyl) phosphate?
1,1,1,3,3,3-hexafluoropropan-2-yl bis(2,2,2-trifluoroethyl) phosphate has a molecular weight of 412.06 g/mol, XLogP of 4.76, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl bis(2,2,2-trifluoroethyl) phosphate is sourced from PubChem (CID 153437780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).