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

C15H11F6N3O4 — CID 161344634

IUPAC2,2,2-trifluoroacetate;3-[4-[2-(trifluoromethyl)-4-pyridinyl]pyridazin-1-ium-1-yl]propanoic acid
SMILESO=C(O)CC[n+]1ccc(-c2ccnc(C(F)(F)F)c2)cn1.O=C([O-])C(F)(F)F
InChIInChI=1S/C13H10F3N3O2.C2HF3O2/c14-13(15,16)11-7-9(1-4-17-11)10-2-5-19(18-8-10)6-3-12(20)21;3-2(4,5)1(6)7/h1-2,4-5,7-8H,3,6H2;(H,6,7)
InChIKeyFGVXHJKNJALCIW-UHFFFAOYSA-N
MW411.26 g/mol
LogP1.22
Rot. Bonds4

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

2,2,2-trifluoroacetate;3-[4-[2-(trifluoromethyl)-4-pyridinyl]pyridazin-1-ium-1-yl]propanoic acid (PubChem CID 161344634) has the molecular formula C15H11F6N3O4 and a molecular weight of 411.26 g/mol. Its IUPAC name is 2,2,2-trifluoroacetate;3-[4-[2-(trifluoromethyl)-4-pyridinyl]pyridazin-1-ium-1-yl]propanoic acid.

Molecular Properties

Compound Name2,2,2-trifluoroacetate;3-[4-[2-(trifluoromethyl)-4-pyridinyl]pyridazin-1-ium-1-yl]propanoic acid
PubChem CID161344634
Molecular FormulaC15H11F6N3O4
Molecular Weight411.26 g/mol
Exact Mass411.07
IUPAC Name2,2,2-trifluoroacetate;3-[4-[2-(trifluoromethyl)-4-pyridinyl]pyridazin-1-ium-1-yl]propanoic acid
SMILESO=C(O)CC[n+]1ccc(-c2ccnc(C(F)(F)F)c2)cn1.O=C([O-])C(F)(F)F
InChIInChI=1S/C13H10F3N3O2.C2HF3O2/c14-13(15,16)11-7-9(1-4-17-11)10-2-5-19(18-8-10)6-3-12(20)21;3-2(4,5)1(6)7/h1-2,4-5,7-8H,3,6H2;(H,6,7)
InChIKeyFGVXHJKNJALCIW-UHFFFAOYSA-N
XLogP1.22
TPSA107.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.26
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(1,3-oxazol-2-yl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate
CID 162334019
2,2,2-trifluoroacetate;3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]pyridazin-1-ium-1-yl]propanoic acid
CID 159289886
3-(4-pyrazin-2-ylpyridazin-1-ium-1-yl)propanoic acid;2,2,2-trifluoroacetate
CID 137499781
3-[4-(1,2-oxazol-3-yl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate
CID 159463538
3-[4-(1,2,4-benzotriazin-3-yl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate
CID 154673322
3-[4-(2-aminopyrimidin-4-yl)pyridazin-1-ium-1-yl]propanoic acid
CID 155762382
methyl 2,2,2-trifluoroacetate;3-[4-(6-oxo-1H-pyrimidin-2-yl)pyridazin-1-ium-1-yl]propanoic acid
CID 142529998
3-[4-(2-pyrimidin-2-ylethylcarbamoyl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate
CID 163691130
3-[4-(1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]propanoic acid
CID 139555007
2,2-dimethyl-4-oxo-6-[4-(1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]hexanoic acid;2,2,2-trifluoroacetate
CID 164961157
methyl 3-(4-pyridazin-3-ylpyridazin-1-ium-1-yl)propanoate;2,2,2-trifluoroacetate
CID 162312789
3-[4-(thiadiazol-5-yl)pyridazin-1-ium-1-yl]propanoic acid
CID 139554984

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroacetate;3-[4-[2-(trifluoromethyl)-4-pyridinyl]pyridazin-1-ium-1-yl]propanoic acid?
The IUPAC name of 2,2,2-trifluoroacetate;3-[4-[2-(trifluoromethyl)-4-pyridinyl]pyridazin-1-ium-1-yl]propanoic acid (CID 161344634) is 2,2,2-trifluoroacetate;3-[4-[2-(trifluoromethyl)-4-pyridinyl]pyridazin-1-ium-1-yl]propanoic acid.
What is the SMILES notation for 2,2,2-trifluoroacetate;3-[4-[2-(trifluoromethyl)-4-pyridinyl]pyridazin-1-ium-1-yl]propanoic acid?
The canonical SMILES for 2,2,2-trifluoroacetate;3-[4-[2-(trifluoromethyl)-4-pyridinyl]pyridazin-1-ium-1-yl]propanoic acid is O=C(O)CC[n+]1ccc(-c2ccnc(C(F)(F)F)c2)cn1.O=C([O-])C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroacetate;3-[4-[2-(trifluoromethyl)-4-pyridinyl]pyridazin-1-ium-1-yl]propanoic acid?
The InChIKey is FGVXHJKNJALCIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3N3O2.C2HF3O2/c14-13(15,16)11-7-9(1-4-17-11)10-2-5-19(18-8-10)6-3-12(20)21;3-2(4,5)1(6)7/h1-2,4-5,7-8H,3,6H2;(H,6,7).
What are the key properties of 2,2,2-trifluoroacetate;3-[4-[2-(trifluoromethyl)-4-pyridinyl]pyridazin-1-ium-1-yl]propanoic acid?
2,2,2-trifluoroacetate;3-[4-[2-(trifluoromethyl)-4-pyridinyl]pyridazin-1-ium-1-yl]propanoic acid has a molecular weight of 411.26 g/mol, XLogP of 1.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroacetate;3-[4-[2-(trifluoromethyl)-4-pyridinyl]pyridazin-1-ium-1-yl]propanoic acid is sourced from PubChem (CID 161344634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).