2,2,2-trifluoroacetate;3-[4-[4-(trifluoromethyl)-1,3-oxazol-2-yl]pyridazin-1-ium-1-yl]propanoic acid

C13H9F6N3O5 — CID 160750963

IUPAC2,2,2-trifluoroacetate;3-[4-[4-(trifluoromethyl)-1,3-oxazol-2-yl]pyridazin-1-ium-1-yl]propanoic acid
SMILESO=C(O)CC[n+]1ccc(-c2nc(C(F)(F)F)co2)cn1.O=C([O-])C(F)(F)F
InChIInChI=1S/C11H8F3N3O3.C2HF3O2/c12-11(13,14)8-6-20-10(16-8)7-1-3-17(15-5-7)4-2-9(18)19;3-2(4,5)1(6)7/h1,3,5-6H,2,4H2;(H,6,7)
InChIKeyKRIIZBAVIOUPKR-UHFFFAOYSA-N
MW401.22 g/mol
LogP0.82
Rot. Bonds4

About 2,2,2-trifluoroacetate;3-[4-[4-(trifluoromethyl)-1,3-oxazol-2-yl]pyridazin-1-ium-1-yl]propanoic acid

2,2,2-trifluoroacetate;3-[4-[4-(trifluoromethyl)-1,3-oxazol-2-yl]pyridazin-1-ium-1-yl]propanoic acid (PubChem CID 160750963) has the molecular formula C13H9F6N3O5 and a molecular weight of 401.22 g/mol. Its IUPAC name is 2,2,2-trifluoroacetate;3-[4-[4-(trifluoromethyl)-1,3-oxazol-2-yl]pyridazin-1-ium-1-yl]propanoic acid.

Molecular Properties

Compound Name2,2,2-trifluoroacetate;3-[4-[4-(trifluoromethyl)-1,3-oxazol-2-yl]pyridazin-1-ium-1-yl]propanoic acid
PubChem CID160750963
Molecular FormulaC13H9F6N3O5
Molecular Weight401.22 g/mol
Exact Mass401.04
IUPAC Name2,2,2-trifluoroacetate;3-[4-[4-(trifluoromethyl)-1,3-oxazol-2-yl]pyridazin-1-ium-1-yl]propanoic acid
SMILESO=C(O)CC[n+]1ccc(-c2nc(C(F)(F)F)co2)cn1.O=C([O-])C(F)(F)F
InChIInChI=1S/C11H8F3N3O3.C2HF3O2/c12-11(13,14)8-6-20-10(16-8)7-1-3-17(15-5-7)4-2-9(18)19;3-2(4,5)1(6)7/h1,3,5-6H,2,4H2;(H,6,7)
InChIKeyKRIIZBAVIOUPKR-UHFFFAOYSA-N
XLogP0.82
TPSA120.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.22
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroacetate;3-[4-[4-(trifluoromethyl)-1,3-oxazol-2-yl]pyridazin-1-ium-1-yl]propanoic acid?
The IUPAC name of 2,2,2-trifluoroacetate;3-[4-[4-(trifluoromethyl)-1,3-oxazol-2-yl]pyridazin-1-ium-1-yl]propanoic acid (CID 160750963) is 2,2,2-trifluoroacetate;3-[4-[4-(trifluoromethyl)-1,3-oxazol-2-yl]pyridazin-1-ium-1-yl]propanoic acid.
What is the SMILES notation for 2,2,2-trifluoroacetate;3-[4-[4-(trifluoromethyl)-1,3-oxazol-2-yl]pyridazin-1-ium-1-yl]propanoic acid?
The canonical SMILES for 2,2,2-trifluoroacetate;3-[4-[4-(trifluoromethyl)-1,3-oxazol-2-yl]pyridazin-1-ium-1-yl]propanoic acid is O=C(O)CC[n+]1ccc(-c2nc(C(F)(F)F)co2)cn1.O=C([O-])C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroacetate;3-[4-[4-(trifluoromethyl)-1,3-oxazol-2-yl]pyridazin-1-ium-1-yl]propanoic acid?
The InChIKey is KRIIZBAVIOUPKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3N3O3.C2HF3O2/c12-11(13,14)8-6-20-10(16-8)7-1-3-17(15-5-7)4-2-9(18)19;3-2(4,5)1(6)7/h1,3,5-6H,2,4H2;(H,6,7).
What are the key properties of 2,2,2-trifluoroacetate;3-[4-[4-(trifluoromethyl)-1,3-oxazol-2-yl]pyridazin-1-ium-1-yl]propanoic acid?
2,2,2-trifluoroacetate;3-[4-[4-(trifluoromethyl)-1,3-oxazol-2-yl]pyridazin-1-ium-1-yl]propanoic acid has a molecular weight of 401.22 g/mol, XLogP of 0.82, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroacetate;3-[4-[4-(trifluoromethyl)-1,3-oxazol-2-yl]pyridazin-1-ium-1-yl]propanoic acid is sourced from PubChem (CID 160750963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).