4,5-bis(2,2,2-trifluoroethyl)-1H-pyridazin-6-one

C8H6F6N2O — CID 161336407

IUPAC4,5-bis(2,2,2-trifluoroethyl)-1H-pyridazin-6-one
SMILESO=c1[nH]ncc(CC(F)(F)F)c1CC(F)(F)F
InChIInChI=1S/C8H6F6N2O/c9-7(10,11)1-4-3-15-16-6(17)5(4)2-8(12,13)14/h3H,1-2H2,(H,16,17)
InChIKeyVMCAYPFZVNEZHX-UHFFFAOYSA-N
MW260.14 g/mol
LogP1.98
Rot. Bonds2

About 4,5-bis(2,2,2-trifluoroethyl)-1H-pyridazin-6-one

4,5-bis(2,2,2-trifluoroethyl)-1H-pyridazin-6-one (PubChem CID 161336407) has the molecular formula C8H6F6N2O and a molecular weight of 260.14 g/mol. Its IUPAC name is 4,5-bis(2,2,2-trifluoroethyl)-1H-pyridazin-6-one.

Molecular Properties

Compound Name4,5-bis(2,2,2-trifluoroethyl)-1H-pyridazin-6-one
PubChem CID161336407
Molecular FormulaC8H6F6N2O
Molecular Weight260.14 g/mol
Exact Mass260.04
IUPAC Name4,5-bis(2,2,2-trifluoroethyl)-1H-pyridazin-6-one
SMILESO=c1[nH]ncc(CC(F)(F)F)c1CC(F)(F)F
InChIInChI=1S/C8H6F6N2O/c9-7(10,11)1-4-3-15-16-6(17)5(4)2-8(12,13)14/h3H,1-2H2,(H,16,17)
InChIKeyVMCAYPFZVNEZHX-UHFFFAOYSA-N
XLogP1.98
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.14
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,5-bis(2,2,2-trifluoroethyl)-1H-pyridazin-6-one?
The IUPAC name of 4,5-bis(2,2,2-trifluoroethyl)-1H-pyridazin-6-one (CID 161336407) is 4,5-bis(2,2,2-trifluoroethyl)-1H-pyridazin-6-one.
What is the SMILES notation for 4,5-bis(2,2,2-trifluoroethyl)-1H-pyridazin-6-one?
The canonical SMILES for 4,5-bis(2,2,2-trifluoroethyl)-1H-pyridazin-6-one is O=c1[nH]ncc(CC(F)(F)F)c1CC(F)(F)F.
What is the InChIKey of 4,5-bis(2,2,2-trifluoroethyl)-1H-pyridazin-6-one?
The InChIKey is VMCAYPFZVNEZHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F6N2O/c9-7(10,11)1-4-3-15-16-6(17)5(4)2-8(12,13)14/h3H,1-2H2,(H,16,17).
What are the key properties of 4,5-bis(2,2,2-trifluoroethyl)-1H-pyridazin-6-one?
4,5-bis(2,2,2-trifluoroethyl)-1H-pyridazin-6-one has a molecular weight of 260.14 g/mol, XLogP of 1.98, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(2,2,2-trifluoroethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 161336407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).