1-oxo-4-(trifluoromethyl)-2,5,7,8-tetrahydropyrido[3,4-d]pyridazine-6-sulfonyl fluoride

C8H7F4N3O3S — CID 154880730

IUPAC1-oxo-4-(trifluoromethyl)-2,5,7,8-tetrahydropyrido[3,4-d]pyridazine-6-sulfonyl fluoride
SMILESO=c1[nH]nc(C(F)(F)F)c2c1CCN(S(=O)(=O)F)C2
InChIInChI=1S/C8H7F4N3O3S/c9-8(10,11)6-5-3-15(19(12,17)18)2-1-4(5)7(16)14-13-6/h1-3H2,(H,14,16)
InChIKeyXDUOLYNERKPBSX-UHFFFAOYSA-N
MW301.22 g/mol
LogP0.36
Rot. Bonds1

About 1-oxo-4-(trifluoromethyl)-2,5,7,8-tetrahydropyrido[3,4-d]pyridazine-6-sulfonyl fluoride

1-oxo-4-(trifluoromethyl)-2,5,7,8-tetrahydropyrido[3,4-d]pyridazine-6-sulfonyl fluoride (PubChem CID 154880730) has the molecular formula C8H7F4N3O3S and a molecular weight of 301.22 g/mol. Its IUPAC name is 1-oxo-4-(trifluoromethyl)-2,5,7,8-tetrahydropyrido[3,4-d]pyridazine-6-sulfonyl fluoride.

Molecular Properties

Compound Name1-oxo-4-(trifluoromethyl)-2,5,7,8-tetrahydropyrido[3,4-d]pyridazine-6-sulfonyl fluoride
PubChem CID154880730
Molecular FormulaC8H7F4N3O3S
Molecular Weight301.22 g/mol
Exact Mass301.01
IUPAC Name1-oxo-4-(trifluoromethyl)-2,5,7,8-tetrahydropyrido[3,4-d]pyridazine-6-sulfonyl fluoride
SMILESO=c1[nH]nc(C(F)(F)F)c2c1CCN(S(=O)(=O)F)C2
InChIInChI=1S/C8H7F4N3O3S/c9-8(10,11)6-5-3-15(19(12,17)18)2-1-4(5)7(16)14-13-6/h1-3H2,(H,14,16)
InChIKeyXDUOLYNERKPBSX-UHFFFAOYSA-N
XLogP0.36
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.22
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-oxo-4-(trifluoromethyl)-2,5,7,8-tetrahydropyrido[3,4-d]pyridazine-6-sulfonyl fluoride?
The IUPAC name of 1-oxo-4-(trifluoromethyl)-2,5,7,8-tetrahydropyrido[3,4-d]pyridazine-6-sulfonyl fluoride (CID 154880730) is 1-oxo-4-(trifluoromethyl)-2,5,7,8-tetrahydropyrido[3,4-d]pyridazine-6-sulfonyl fluoride.
What is the SMILES notation for 1-oxo-4-(trifluoromethyl)-2,5,7,8-tetrahydropyrido[3,4-d]pyridazine-6-sulfonyl fluoride?
The canonical SMILES for 1-oxo-4-(trifluoromethyl)-2,5,7,8-tetrahydropyrido[3,4-d]pyridazine-6-sulfonyl fluoride is O=c1[nH]nc(C(F)(F)F)c2c1CCN(S(=O)(=O)F)C2.
What is the InChIKey of 1-oxo-4-(trifluoromethyl)-2,5,7,8-tetrahydropyrido[3,4-d]pyridazine-6-sulfonyl fluoride?
The InChIKey is XDUOLYNERKPBSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F4N3O3S/c9-8(10,11)6-5-3-15(19(12,17)18)2-1-4(5)7(16)14-13-6/h1-3H2,(H,14,16).
What are the key properties of 1-oxo-4-(trifluoromethyl)-2,5,7,8-tetrahydropyrido[3,4-d]pyridazine-6-sulfonyl fluoride?
1-oxo-4-(trifluoromethyl)-2,5,7,8-tetrahydropyrido[3,4-d]pyridazine-6-sulfonyl fluoride has a molecular weight of 301.22 g/mol, XLogP of 0.36, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxo-4-(trifluoromethyl)-2,5,7,8-tetrahydropyrido[3,4-d]pyridazine-6-sulfonyl fluoride is sourced from PubChem (CID 154880730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).