(1-oxo-1-phosphonooxypropan-2-yl)azanium;2,2,2-trifluoroacetate

C5H9F3NO7P — CID 134977895

IUPAC(1-oxo-1-phosphonooxypropan-2-yl)azanium;2,2,2-trifluoroacetate
SMILESCC([NH3+])C(=O)OP(=O)(O)O.O=C([O-])C(F)(F)F
InChIInChI=1S/C3H8NO5P.C2HF3O2/c1-2(4)3(5)9-10(6,7)8;3-2(4,5)1(6)7/h2H,4H2,1H3,(H2,6,7,8);(H,6,7)
InChIKeyFTAZYVOIYKTXQG-UHFFFAOYSA-N
MW283.10 g/mol
LogP-2.45
Rot. Bonds2

About (1-oxo-1-phosphonooxypropan-2-yl)azanium;2,2,2-trifluoroacetate

(1-oxo-1-phosphonooxypropan-2-yl)azanium;2,2,2-trifluoroacetate (PubChem CID 134977895) has the molecular formula C5H9F3NO7P and a molecular weight of 283.10 g/mol. Its IUPAC name is (1-oxo-1-phosphonooxypropan-2-yl)azanium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(1-oxo-1-phosphonooxypropan-2-yl)azanium;2,2,2-trifluoroacetate
PubChem CID134977895
Molecular FormulaC5H9F3NO7P
Molecular Weight283.10 g/mol
Exact Mass283.01
IUPAC Name(1-oxo-1-phosphonooxypropan-2-yl)azanium;2,2,2-trifluoroacetate
SMILESCC([NH3+])C(=O)OP(=O)(O)O.O=C([O-])C(F)(F)F
InChIInChI=1S/C3H8NO5P.C2HF3O2/c1-2(4)3(5)9-10(6,7)8;3-2(4,5)1(6)7/h2H,4H2,1H3,(H2,6,7,8);(H,6,7)
InChIKeyFTAZYVOIYKTXQG-UHFFFAOYSA-N
XLogP-2.45
TPSA151.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.10
LogP ≤ 5-2.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-oxo-1-phosphonooxypropan-2-yl)azanium;2,2,2-trifluoroacetate?
The IUPAC name of (1-oxo-1-phosphonooxypropan-2-yl)azanium;2,2,2-trifluoroacetate (CID 134977895) is (1-oxo-1-phosphonooxypropan-2-yl)azanium;2,2,2-trifluoroacetate.
What is the SMILES notation for (1-oxo-1-phosphonooxypropan-2-yl)azanium;2,2,2-trifluoroacetate?
The canonical SMILES for (1-oxo-1-phosphonooxypropan-2-yl)azanium;2,2,2-trifluoroacetate is CC([NH3+])C(=O)OP(=O)(O)O.O=C([O-])C(F)(F)F.
What is the InChIKey of (1-oxo-1-phosphonooxypropan-2-yl)azanium;2,2,2-trifluoroacetate?
The InChIKey is FTAZYVOIYKTXQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H8NO5P.C2HF3O2/c1-2(4)3(5)9-10(6,7)8;3-2(4,5)1(6)7/h2H,4H2,1H3,(H2,6,7,8);(H,6,7).
What are the key properties of (1-oxo-1-phosphonooxypropan-2-yl)azanium;2,2,2-trifluoroacetate?
(1-oxo-1-phosphonooxypropan-2-yl)azanium;2,2,2-trifluoroacetate has a molecular weight of 283.10 g/mol, XLogP of -2.45, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-oxo-1-phosphonooxypropan-2-yl)azanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 134977895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).