1-hydroxypropylazanium;2,2,2-trifluoroacetate

C5H10F3NO3 — CID 143717972

IUPAC1-hydroxypropylazanium;2,2,2-trifluoroacetate
SMILESCCC([NH3+])O.O=C([O-])C(F)(F)F
InChIInChI=1S/C3H9NO.C2HF3O2/c1-2-3(4)5;3-2(4,5)1(6)7/h3,5H,2,4H2,1H3;(H,6,7)
InChIKeyNMJULMRQLVIOMS-UHFFFAOYSA-N
MW189.13 g/mol
LogP-1.74
Rot. Bonds1

About 1-hydroxypropylazanium;2,2,2-trifluoroacetate

1-hydroxypropylazanium;2,2,2-trifluoroacetate (PubChem CID 143717972) has the molecular formula C5H10F3NO3 and a molecular weight of 189.13 g/mol. Its IUPAC name is 1-hydroxypropylazanium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name1-hydroxypropylazanium;2,2,2-trifluoroacetate
PubChem CID143717972
Molecular FormulaC5H10F3NO3
Molecular Weight189.13 g/mol
Exact Mass189.06
IUPAC Name1-hydroxypropylazanium;2,2,2-trifluoroacetate
SMILESCCC([NH3+])O.O=C([O-])C(F)(F)F
InChIInChI=1S/C3H9NO.C2HF3O2/c1-2-3(4)5;3-2(4,5)1(6)7/h3,5H,2,4H2,1H3;(H,6,7)
InChIKeyNMJULMRQLVIOMS-UHFFFAOYSA-N
XLogP-1.74
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.13
LogP ≤ 5-1.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxypropylazanium;2,2,2-trifluoroacetate?
The IUPAC name of 1-hydroxypropylazanium;2,2,2-trifluoroacetate (CID 143717972) is 1-hydroxypropylazanium;2,2,2-trifluoroacetate.
What is the SMILES notation for 1-hydroxypropylazanium;2,2,2-trifluoroacetate?
The canonical SMILES for 1-hydroxypropylazanium;2,2,2-trifluoroacetate is CCC([NH3+])O.O=C([O-])C(F)(F)F.
What is the InChIKey of 1-hydroxypropylazanium;2,2,2-trifluoroacetate?
The InChIKey is NMJULMRQLVIOMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H9NO.C2HF3O2/c1-2-3(4)5;3-2(4,5)1(6)7/h3,5H,2,4H2,1H3;(H,6,7).
What are the key properties of 1-hydroxypropylazanium;2,2,2-trifluoroacetate?
1-hydroxypropylazanium;2,2,2-trifluoroacetate has a molecular weight of 189.13 g/mol, XLogP of -1.74, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxypropylazanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 143717972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).