2-ethyl-4-(trifluoromethyl)pyridazin-3-one;2,2,2-trifluoroacetic acid

C9H8F6N2O3 — CID 159821988

IUPAC2-ethyl-4-(trifluoromethyl)pyridazin-3-one;2,2,2-trifluoroacetic acid
SMILESCCn1nccc(C(F)(F)F)c1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C7H7F3N2O.C2HF3O2/c1-2-12-6(13)5(3-4-11-12)7(8,9)10;3-2(4,5)1(6)7/h3-4H,2H2,1H3;(H,6,7)
InChIKeyNMIWZKLDGUMDTB-UHFFFAOYSA-N
MW306.16 g/mol
LogP1.92
Rot. Bonds1

About 2-ethyl-4-(trifluoromethyl)pyridazin-3-one;2,2,2-trifluoroacetic acid

2-ethyl-4-(trifluoromethyl)pyridazin-3-one;2,2,2-trifluoroacetic acid (PubChem CID 159821988) has the molecular formula C9H8F6N2O3 and a molecular weight of 306.16 g/mol. Its IUPAC name is 2-ethyl-4-(trifluoromethyl)pyridazin-3-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-ethyl-4-(trifluoromethyl)pyridazin-3-one;2,2,2-trifluoroacetic acid
PubChem CID159821988
Molecular FormulaC9H8F6N2O3
Molecular Weight306.16 g/mol
Exact Mass306.04
IUPAC Name2-ethyl-4-(trifluoromethyl)pyridazin-3-one;2,2,2-trifluoroacetic acid
SMILESCCn1nccc(C(F)(F)F)c1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C7H7F3N2O.C2HF3O2/c1-2-12-6(13)5(3-4-11-12)7(8,9)10;3-2(4,5)1(6)7/h3-4H,2H2,1H3;(H,6,7)
InChIKeyNMIWZKLDGUMDTB-UHFFFAOYSA-N
XLogP1.92
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.16
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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-[(6-oxopyridazin-1-yl)methyl]propanoic acid
CID 103773375
3,3,3-Trifluoro-2-[(4-methyl-6-oxopyridazin-1-yl)methyl]propanoic acid
CID 106548385
2-Ethyl-4-(trifluoromethyl)pyridazin-3-one
CID 159821989

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-(trifluoromethyl)pyridazin-3-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-ethyl-4-(trifluoromethyl)pyridazin-3-one;2,2,2-trifluoroacetic acid (CID 159821988) is 2-ethyl-4-(trifluoromethyl)pyridazin-3-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-ethyl-4-(trifluoromethyl)pyridazin-3-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-ethyl-4-(trifluoromethyl)pyridazin-3-one;2,2,2-trifluoroacetic acid is CCn1nccc(C(F)(F)F)c1=O.O=C(O)C(F)(F)F.
What is the InChIKey of 2-ethyl-4-(trifluoromethyl)pyridazin-3-one;2,2,2-trifluoroacetic acid?
The InChIKey is NMIWZKLDGUMDTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3N2O.C2HF3O2/c1-2-12-6(13)5(3-4-11-12)7(8,9)10;3-2(4,5)1(6)7/h3-4H,2H2,1H3;(H,6,7).
What are the key properties of 2-ethyl-4-(trifluoromethyl)pyridazin-3-one;2,2,2-trifluoroacetic acid?
2-ethyl-4-(trifluoromethyl)pyridazin-3-one;2,2,2-trifluoroacetic acid has a molecular weight of 306.16 g/mol, XLogP of 1.92, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-(trifluoromethyl)pyridazin-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 159821988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).