tris(3,3,3-trifluoropropyl) phosphate

C9H12F9O4P — CID 87311648

IUPACtris(3,3,3-trifluoropropyl) phosphate
SMILESO=P(OCCC(F)(F)F)(OCCC(F)(F)F)OCCC(F)(F)F
InChIInChI=1S/C9H12F9O4P/c10-7(11,12)1-4-20-23(19,21-5-2-8(13,14)15)22-6-3-9(16,17)18/h1-6H2
InChIKeyQETBFZRDHPYSIW-UHFFFAOYSA-N
MW386.15 g/mol
LogP5.00
Rot. Bonds9

About tris(3,3,3-trifluoropropyl) phosphate

tris(3,3,3-trifluoropropyl) phosphate (PubChem CID 87311648) has the molecular formula C9H12F9O4P and a molecular weight of 386.15 g/mol. Its IUPAC name is tris(3,3,3-trifluoropropyl) phosphate.

Molecular Properties

Compound Nametris(3,3,3-trifluoropropyl) phosphate
PubChem CID87311648
Molecular FormulaC9H12F9O4P
Molecular Weight386.15 g/mol
Exact Mass386.03
IUPAC Nametris(3,3,3-trifluoropropyl) phosphate
SMILESO=P(OCCC(F)(F)F)(OCCC(F)(F)F)OCCC(F)(F)F
InChIInChI=1S/C9H12F9O4P/c10-7(11,12)1-4-20-23(19,21-5-2-8(13,14)15)22-6-3-9(16,17)18/h1-6H2
InChIKeyQETBFZRDHPYSIW-UHFFFAOYSA-N
XLogP5.00
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.15
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Tris(2,2,3,3,4,4,5,5-octafluoropentyl) phosphate
CID 2778037
Tris(2,2,2-Trifluoroethyl) phosphate
CID 303454
Bis(3,3,3-trifluoropropyl) hydrogen phosphate
CID 171653
Tris(1H,1H-heptafluorobutyl)phosphate
CID 2778036
bis((Perfluoropropyl)methyl) phosphorochloridoate
CID 12489685
2,2,3,3-Tetrafluoropropyl Dihydrogen Phosphate
CID 14027070
Azanium;bis(2,2,3,3,4,4,4-heptafluorobutyl) phosphate
CID 158297336
Bis(2,2,2-trifluoroethyl) Phosphite
CID 6386648
2,2,3,3,4,4,4-Heptafluorobutyl Dihydrogen Phosphate
CID 138396490
Phosphite, tris(2,2,3,3-tetrafluoropropyl)-
CID 137513
Tris(1,1,1,3,3,3-hexafluoro-2-propyl) Phosphate
CID 13681431
Tetrakis(2,2,3,3-tetrafluoropropoxy)methylphosphorane
CID 14893552

Frequently Asked Questions

What is the IUPAC name of tris(3,3,3-trifluoropropyl) phosphate?
The IUPAC name of tris(3,3,3-trifluoropropyl) phosphate (CID 87311648) is tris(3,3,3-trifluoropropyl) phosphate.
What is the SMILES notation for tris(3,3,3-trifluoropropyl) phosphate?
The canonical SMILES for tris(3,3,3-trifluoropropyl) phosphate is O=P(OCCC(F)(F)F)(OCCC(F)(F)F)OCCC(F)(F)F.
What is the InChIKey of tris(3,3,3-trifluoropropyl) phosphate?
The InChIKey is QETBFZRDHPYSIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F9O4P/c10-7(11,12)1-4-20-23(19,21-5-2-8(13,14)15)22-6-3-9(16,17)18/h1-6H2.
What are the key properties of tris(3,3,3-trifluoropropyl) phosphate?
tris(3,3,3-trifluoropropyl) phosphate has a molecular weight of 386.15 g/mol, XLogP of 5.00, 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-trifluoropropyl) phosphate is sourced from PubChem (CID 87311648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).