1,3-diacetyloxypropan-2-ylazanium;2,2,2-trifluoroacetate

C9H14F3NO6 — CID 86644956

IUPAC1,3-diacetyloxypropan-2-ylazanium;2,2,2-trifluoroacetate
SMILESCC(=O)OCC([NH3+])COC(C)=O.O=C([O-])C(F)(F)F
InChIInChI=1S/C7H13NO4.C2HF3O2/c1-5(9)11-3-7(8)4-12-6(2)10;3-2(4,5)1(6)7/h7H,3-4,8H2,1-2H3;(H,6,7)
InChIKeyTVVIGKKFMSOXJV-UHFFFAOYSA-N
MW289.21 g/mol
LogP-1.98
Rot. Bonds4

About 1,3-diacetyloxypropan-2-ylazanium;2,2,2-trifluoroacetate

1,3-diacetyloxypropan-2-ylazanium;2,2,2-trifluoroacetate (PubChem CID 86644956) has the molecular formula C9H14F3NO6 and a molecular weight of 289.21 g/mol. Its IUPAC name is 1,3-diacetyloxypropan-2-ylazanium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name1,3-diacetyloxypropan-2-ylazanium;2,2,2-trifluoroacetate
PubChem CID86644956
Molecular FormulaC9H14F3NO6
Molecular Weight289.21 g/mol
Exact Mass289.08
IUPAC Name1,3-diacetyloxypropan-2-ylazanium;2,2,2-trifluoroacetate
SMILESCC(=O)OCC([NH3+])COC(C)=O.O=C([O-])C(F)(F)F
InChIInChI=1S/C7H13NO4.C2HF3O2/c1-5(9)11-3-7(8)4-12-6(2)10;3-2(4,5)1(6)7/h7H,3-4,8H2,1-2H3;(H,6,7)
InChIKeyTVVIGKKFMSOXJV-UHFFFAOYSA-N
XLogP-1.98
TPSA120.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.21
LogP ≤ 5-1.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1,3-diacetyloxypropan-2-ylazanium;2,2,2-trifluoroacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,3-diacetyloxypropan-2-ylazanium;2,2,2-trifluoroacetate?
The IUPAC name of 1,3-diacetyloxypropan-2-ylazanium;2,2,2-trifluoroacetate (CID 86644956) is 1,3-diacetyloxypropan-2-ylazanium;2,2,2-trifluoroacetate.
What is the SMILES notation for 1,3-diacetyloxypropan-2-ylazanium;2,2,2-trifluoroacetate?
The canonical SMILES for 1,3-diacetyloxypropan-2-ylazanium;2,2,2-trifluoroacetate is CC(=O)OCC([NH3+])COC(C)=O.O=C([O-])C(F)(F)F.
What is the InChIKey of 1,3-diacetyloxypropan-2-ylazanium;2,2,2-trifluoroacetate?
The InChIKey is TVVIGKKFMSOXJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO4.C2HF3O2/c1-5(9)11-3-7(8)4-12-6(2)10;3-2(4,5)1(6)7/h7H,3-4,8H2,1-2H3;(H,6,7).
What are the key properties of 1,3-diacetyloxypropan-2-ylazanium;2,2,2-trifluoroacetate?
1,3-diacetyloxypropan-2-ylazanium;2,2,2-trifluoroacetate has a molecular weight of 289.21 g/mol, XLogP of -1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diacetyloxypropan-2-ylazanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 86644956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).