1,1,2-trifluoroethyl dihydrogen phosphate

C2H4F3O4P — CID 91190538

IUPAC1,1,2-trifluoroethyl dihydrogen phosphate
SMILESO=P(O)(O)OC(F)(F)CF
InChIInChI=1S/C2H4F3O4P/c3-1-2(4,5)9-10(6,7)8/h1H2,(H2,6,7,8)
InChIKeyCTJLSEQYABZOCT-UHFFFAOYSA-N
MW180.02 g/mol
LogP0.66
Rot. Bonds3

About 1,1,2-trifluoroethyl dihydrogen phosphate

1,1,2-trifluoroethyl dihydrogen phosphate (PubChem CID 91190538) has the molecular formula C2H4F3O4P and a molecular weight of 180.02 g/mol. Its IUPAC name is 1,1,2-trifluoroethyl dihydrogen phosphate.

Molecular Properties

Compound Name1,1,2-trifluoroethyl dihydrogen phosphate
PubChem CID91190538
Molecular FormulaC2H4F3O4P
Molecular Weight180.02 g/mol
Exact Mass179.98
IUPAC Name1,1,2-trifluoroethyl dihydrogen phosphate
SMILESO=P(O)(O)OC(F)(F)CF
InChIInChI=1S/C2H4F3O4P/c3-1-2(4,5)9-10(6,7)8/h1H2,(H2,6,7,8)
InChIKeyCTJLSEQYABZOCT-UHFFFAOYSA-N
XLogP0.66
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.02
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,2-trifluoroethyl dihydrogen phosphate?
The IUPAC name of 1,1,2-trifluoroethyl dihydrogen phosphate (CID 91190538) is 1,1,2-trifluoroethyl dihydrogen phosphate.
What is the SMILES notation for 1,1,2-trifluoroethyl dihydrogen phosphate?
The canonical SMILES for 1,1,2-trifluoroethyl dihydrogen phosphate is O=P(O)(O)OC(F)(F)CF.
What is the InChIKey of 1,1,2-trifluoroethyl dihydrogen phosphate?
The InChIKey is CTJLSEQYABZOCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H4F3O4P/c3-1-2(4,5)9-10(6,7)8/h1H2,(H2,6,7,8).
What are the key properties of 1,1,2-trifluoroethyl dihydrogen phosphate?
1,1,2-trifluoroethyl dihydrogen phosphate has a molecular weight of 180.02 g/mol, XLogP of 0.66, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2-trifluoroethyl dihydrogen phosphate is sourced from PubChem (CID 91190538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).