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

C16H16F6N3O3+ — CID 142529946

IUPAC1,1,1-trifluoro-2-methoxyethane;3-[4-[3-(trifluoromethyl)-2-pyridinyl]pyridazin-1-ium-1-yl]propanoic acid
SMILESCOCC(F)(F)F.O=C(O)CC[n+]1ccc(-c2ncccc2C(F)(F)F)cn1
InChIInChI=1S/C13H10F3N3O2.C3H5F3O/c14-13(15,16)10-2-1-5-17-12(10)9-3-6-19(18-8-9)7-4-11(20)21;1-7-2-3(4,5)6/h1-3,5-6,8H,4,7H2;2H2,1H3/p+1
InChIKeyQSWLIRUHCIVTIF-UHFFFAOYSA-O
MW412.31 g/mol
LogP3.12
Rot. Bonds5

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

1,1,1-trifluoro-2-methoxyethane;3-[4-[3-(trifluoromethyl)-2-pyridinyl]pyridazin-1-ium-1-yl]propanoic acid (PubChem CID 142529946) has the molecular formula C16H16F6N3O3+ and a molecular weight of 412.31 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-methoxyethane;3-[4-[3-(trifluoromethyl)-2-pyridinyl]pyridazin-1-ium-1-yl]propanoic acid.

Molecular Properties

Compound Name1,1,1-trifluoro-2-methoxyethane;3-[4-[3-(trifluoromethyl)-2-pyridinyl]pyridazin-1-ium-1-yl]propanoic acid
PubChem CID142529946
Molecular FormulaC16H16F6N3O3+
Molecular Weight412.31 g/mol
Exact Mass412.11
IUPAC Name1,1,1-trifluoro-2-methoxyethane;3-[4-[3-(trifluoromethyl)-2-pyridinyl]pyridazin-1-ium-1-yl]propanoic acid
SMILESCOCC(F)(F)F.O=C(O)CC[n+]1ccc(-c2ncccc2C(F)(F)F)cn1
InChIInChI=1S/C13H10F3N3O2.C3H5F3O/c14-13(15,16)10-2-1-5-17-12(10)9-3-6-19(18-8-9)7-4-11(20)21;1-7-2-3(4,5)6/h1-3,5-6,8H,4,7H2;2H2,1H3/p+1
InChIKeyQSWLIRUHCIVTIF-UHFFFAOYSA-O
XLogP3.12
TPSA76.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.31
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[3-(4-Fluorophenyl)-1-methylpyrazol-5-yl]-1-(2-phenylethyl)piperidin-4-yl]pyridine;2,2,2-trifluoroacetic acid
CID 86276247
[2-Pyridin-3-yl-6-(trifluoromethyl)pyridin-4-yl]methanamine;2,2,2-trifluoroacetic acid
CID 122516969
9-[(1-Methylpyrazol-4-yl)methyl]-2-[(6-methyl-2-pyridinyl)methyl]-2,9-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 118746604
Methyl 4-[3-(4-fluorophenyl)-4-pyridin-4-ylpyrazol-1-yl]butanoate
CID 57028736
2-[5-Pyridin-3-yl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid
CID 57861365
Ethyl 2-[5-pyridin-3-yl-3-(trifluoromethyl)pyrazol-1-yl]acetate
CID 57861598
2-[3-Pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]acetic acid
CID 57861769
Ethyl 2-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]acetate
CID 57861921
ethyl (E)-3-[2-(4-fluoropyridin-3-yl)-6-(trifluoromethyl)pyridin-3-yl]prop-2-enoate
CID 59598258
3-[5-[(4-Fluorophenyl)methyl]-3-pyridin-4-ylpyrazol-1-yl]propan-1-ol
CID 67092228
2-[5-[(4-Fluorophenyl)methyl]-3-pyridin-4-ylpyrazol-1-yl]propanoic acid
CID 67092292
2-[3-(4-Fluorophenyl)-4-pyridin-4-ylpyrazol-1-yl]-2-methylpropanoic acid
CID 67106499

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-2-methoxyethane;3-[4-[3-(trifluoromethyl)-2-pyridinyl]pyridazin-1-ium-1-yl]propanoic acid?
The IUPAC name of 1,1,1-trifluoro-2-methoxyethane;3-[4-[3-(trifluoromethyl)-2-pyridinyl]pyridazin-1-ium-1-yl]propanoic acid (CID 142529946) is 1,1,1-trifluoro-2-methoxyethane;3-[4-[3-(trifluoromethyl)-2-pyridinyl]pyridazin-1-ium-1-yl]propanoic acid.
What is the SMILES notation for 1,1,1-trifluoro-2-methoxyethane;3-[4-[3-(trifluoromethyl)-2-pyridinyl]pyridazin-1-ium-1-yl]propanoic acid?
The canonical SMILES for 1,1,1-trifluoro-2-methoxyethane;3-[4-[3-(trifluoromethyl)-2-pyridinyl]pyridazin-1-ium-1-yl]propanoic acid is COCC(F)(F)F.O=C(O)CC[n+]1ccc(-c2ncccc2C(F)(F)F)cn1.
What is the InChIKey of 1,1,1-trifluoro-2-methoxyethane;3-[4-[3-(trifluoromethyl)-2-pyridinyl]pyridazin-1-ium-1-yl]propanoic acid?
The InChIKey is QSWLIRUHCIVTIF-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H10F3N3O2.C3H5F3O/c14-13(15,16)10-2-1-5-17-12(10)9-3-6-19(18-8-9)7-4-11(20)21;1-7-2-3(4,5)6/h1-3,5-6,8H,4,7H2;2H2,1H3/p+1.
What are the key properties of 1,1,1-trifluoro-2-methoxyethane;3-[4-[3-(trifluoromethyl)-2-pyridinyl]pyridazin-1-ium-1-yl]propanoic acid?
1,1,1-trifluoro-2-methoxyethane;3-[4-[3-(trifluoromethyl)-2-pyridinyl]pyridazin-1-ium-1-yl]propanoic acid has a molecular weight of 412.31 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-2-methoxyethane;3-[4-[3-(trifluoromethyl)-2-pyridinyl]pyridazin-1-ium-1-yl]propanoic acid is sourced from PubChem (CID 142529946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).