tris[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl] phosphate

C15H15F18O4P — CID 139789250

IUPACtris[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl] phosphate
SMILESCC(COP(=O)(OCC(C)(C(F)(F)F)C(F)(F)F)OCC(C)(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H15F18O4P/c1-7(10(16,17)18,11(19,20)21)4-35-38(34,36-5-8(2,12(22,23)24)13(25,26)27)37-6-9(3,14(28,29)30)15(31,32)33/h4-6H2,1-3H3
InChIKeyZRVNMJGTUIWDTM-UHFFFAOYSA-N
MW632.22 g/mol
LogP8.54
Rot. Bonds9

About tris[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl] phosphate

tris[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl] phosphate (PubChem CID 139789250) has the molecular formula C15H15F18O4P and a molecular weight of 632.22 g/mol. Its IUPAC name is tris[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl] phosphate.

Molecular Properties

Compound Nametris[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl] phosphate
PubChem CID139789250
Molecular FormulaC15H15F18O4P
Molecular Weight632.22 g/mol
Exact Mass632.04
IUPAC Nametris[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl] phosphate
SMILESCC(COP(=O)(OCC(C)(C(F)(F)F)C(F)(F)F)OCC(C)(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H15F18O4P/c1-7(10(16,17)18,11(19,20)21)4-35-38(34,36-5-8(2,12(22,23)24)13(25,26)27)37-6-9(3,14(28,29)30)15(31,32)33/h4-6H2,1-3H3
InChIKeyZRVNMJGTUIWDTM-UHFFFAOYSA-N
XLogP8.54
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.22
LogP ≤ 58.54
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 tris[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl] phosphate?
The IUPAC name of tris[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl] phosphate (CID 139789250) is tris[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl] phosphate.
What is the SMILES notation for tris[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl] phosphate?
The canonical SMILES for tris[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl] phosphate is CC(COP(=O)(OCC(C)(C(F)(F)F)C(F)(F)F)OCC(C)(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of tris[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl] phosphate?
The InChIKey is ZRVNMJGTUIWDTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F18O4P/c1-7(10(16,17)18,11(19,20)21)4-35-38(34,36-5-8(2,12(22,23)24)13(25,26)27)37-6-9(3,14(28,29)30)15(31,32)33/h4-6H2,1-3H3.
What are the key properties of tris[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl] phosphate?
tris[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl] phosphate has a molecular weight of 632.22 g/mol, XLogP of 8.54, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tris[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl] phosphate is sourced from PubChem (CID 139789250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).