3,3,3-trifluoro-2-[(6-oxopyridazin-1-yl)methyl]propanoic acid

C8H7F3N2O3 — CID 103773375

IUPAC3,3,3-trifluoro-2-[(6-oxopyridazin-1-yl)methyl]propanoic acid
SMILESO=C(O)C(Cn1ncccc1=O)C(F)(F)F
InChIInChI=1S/C8H7F3N2O3/c9-8(10,11)5(7(15)16)4-13-6(14)2-1-3-12-13/h1-3,5H,4H2,(H,15,16)
InChIKeyPQGXZIQNNLMZKA-UHFFFAOYSA-N
MW236.15 g/mol
LogP0.51
Rot. Bonds3

About 3,3,3-trifluoro-2-[(6-oxopyridazin-1-yl)methyl]propanoic acid

3,3,3-trifluoro-2-[(6-oxopyridazin-1-yl)methyl]propanoic acid (PubChem CID 103773375) has the molecular formula C8H7F3N2O3 and a molecular weight of 236.15 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(6-oxopyridazin-1-yl)methyl]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(6-oxopyridazin-1-yl)methyl]propanoic acid
PubChem CID103773375
Molecular FormulaC8H7F3N2O3
Molecular Weight236.15 g/mol
Exact Mass236.04
IUPAC Name3,3,3-trifluoro-2-[(6-oxopyridazin-1-yl)methyl]propanoic acid
SMILESO=C(O)C(Cn1ncccc1=O)C(F)(F)F
InChIInChI=1S/C8H7F3N2O3/c9-8(10,11)5(7(15)16)4-13-6(14)2-1-3-12-13/h1-3,5H,4H2,(H,15,16)
InChIKeyPQGXZIQNNLMZKA-UHFFFAOYSA-N
XLogP0.51
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.15
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-Oxo-2,3-dihydropyridazine-2-propanoic acid
CID 62850301
2-Ethyl-4-(trifluoromethyl)pyridazin-3-one;2,2,2-trifluoroacetic acid
CID 159821988
2-Ethylpyridazin-3-one;2,2,2-trifluoroacetic acid
CID 160105808
2,4-Dimethylpyridazin-3-one;2,2,2-trifluoroacetic acid
CID 162009165
3,3,3-Trifluoro-2-[(3-methyl-6-oxopyridazin-1-yl)methyl]propanoic acid
CID 103773377
2-[[4-(Dimethylamino)-6-oxopyridazin-1-yl]methyl]-3,3,3-trifluoropropanoic acid
CID 104920874
2-[[4-[Ethyl(methyl)amino]-6-oxopyridazin-1-yl]methyl]-3,3,3-trifluoropropanoic acid
CID 104920892
3,3,3-Trifluoro-2-[(4-methyl-6-oxopyridazin-1-yl)methyl]propanoic acid
CID 106548385
2,2-Difluoro-3-(6-oxo-1,6-dihydropyridazin-1-yl)propanoic acid
CID 165832469
2-[(6-Oxopyridazin-1-yl)methyl]butanoic acid
CID 70592486
2-Methyl-3-(6-oxopyridazin-1-yl)propanoic acid
CID 62848719
2-[(6-Oxopyridazin-1-yl)methyl]prop-2-enoic acid
CID 64116288

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[(6-oxopyridazin-1-yl)methyl]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-[(6-oxopyridazin-1-yl)methyl]propanoic acid (CID 103773375) is 3,3,3-trifluoro-2-[(6-oxopyridazin-1-yl)methyl]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[(6-oxopyridazin-1-yl)methyl]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[(6-oxopyridazin-1-yl)methyl]propanoic acid is O=C(O)C(Cn1ncccc1=O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[(6-oxopyridazin-1-yl)methyl]propanoic acid?
The InChIKey is PQGXZIQNNLMZKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3N2O3/c9-8(10,11)5(7(15)16)4-13-6(14)2-1-3-12-13/h1-3,5H,4H2,(H,15,16).
What are the key properties of 3,3,3-trifluoro-2-[(6-oxopyridazin-1-yl)methyl]propanoic acid?
3,3,3-trifluoro-2-[(6-oxopyridazin-1-yl)methyl]propanoic acid has a molecular weight of 236.15 g/mol, XLogP of 0.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[(6-oxopyridazin-1-yl)methyl]propanoic acid is sourced from PubChem (CID 103773375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).