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

C7H4F6N2O3 — CID 162329869

IUPAC2,2,2-trifluoroacetic acid;2-(trifluoromethyl)pyridazin-3-one
SMILESO=C(O)C(F)(F)F.O=c1cccnn1C(F)(F)F
InChIInChI=1S/C5H3F3N2O.C2HF3O2/c6-5(7,8)10-4(11)2-1-3-9-10;3-2(4,5)1(6)7/h1-3H;(H,6,7)
InChIKeyZOAVNTZBLQBPNO-UHFFFAOYSA-N
MW278.11 g/mol
LogP1.35
Rot. Bonds

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

2,2,2-trifluoroacetic acid;2-(trifluoromethyl)pyridazin-3-one (PubChem CID 162329869) has the molecular formula C7H4F6N2O3 and a molecular weight of 278.11 g/mol. Its IUPAC name is 2,2,2-trifluoroacetic acid;2-(trifluoromethyl)pyridazin-3-one.

Molecular Properties

Compound Name2,2,2-trifluoroacetic acid;2-(trifluoromethyl)pyridazin-3-one
PubChem CID162329869
Molecular FormulaC7H4F6N2O3
Molecular Weight278.11 g/mol
Exact Mass278.01
IUPAC Name2,2,2-trifluoroacetic acid;2-(trifluoromethyl)pyridazin-3-one
SMILESO=C(O)C(F)(F)F.O=c1cccnn1C(F)(F)F
InChIInChI=1S/C5H3F3N2O.C2HF3O2/c6-5(7,8)10-4(11)2-1-3-9-10;3-2(4,5)1(6)7/h1-3H;(H,6,7)
InChIKeyZOAVNTZBLQBPNO-UHFFFAOYSA-N
XLogP1.35
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.11
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroacetic acid;2-(trifluoromethyl)pyridazin-3-one?
The IUPAC name of 2,2,2-trifluoroacetic acid;2-(trifluoromethyl)pyridazin-3-one (CID 162329869) is 2,2,2-trifluoroacetic acid;2-(trifluoromethyl)pyridazin-3-one.
What is the SMILES notation for 2,2,2-trifluoroacetic acid;2-(trifluoromethyl)pyridazin-3-one?
The canonical SMILES for 2,2,2-trifluoroacetic acid;2-(trifluoromethyl)pyridazin-3-one is O=C(O)C(F)(F)F.O=c1cccnn1C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroacetic acid;2-(trifluoromethyl)pyridazin-3-one?
The InChIKey is ZOAVNTZBLQBPNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3F3N2O.C2HF3O2/c6-5(7,8)10-4(11)2-1-3-9-10;3-2(4,5)1(6)7/h1-3H;(H,6,7).
What are the key properties of 2,2,2-trifluoroacetic acid;2-(trifluoromethyl)pyridazin-3-one?
2,2,2-trifluoroacetic acid;2-(trifluoromethyl)pyridazin-3-one has a molecular weight of 278.11 g/mol, XLogP of 1.35, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroacetic acid;2-(trifluoromethyl)pyridazin-3-one is sourced from PubChem (CID 162329869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).