7-bromo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one

C8H6BrF3N2O — CID 171492806

IUPAC7-bromo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
SMILESO=c1[nH]nc2c(c1C(F)(F)F)CCC2Br
InChIInChI=1S/C8H6BrF3N2O/c9-4-2-1-3-5(8(10,11)12)7(15)14-13-6(3)4/h4H,1-2H2,(H,14,15)
InChIKeyCLXDGIXUVDNSKN-UHFFFAOYSA-N
MW283.05 g/mol
LogP2.17
Rot. Bonds

About 7-bromo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one

7-bromo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one (PubChem CID 171492806) has the molecular formula C8H6BrF3N2O and a molecular weight of 283.05 g/mol. Its IUPAC name is 7-bromo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one.

Molecular Properties

Compound Name7-bromo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
PubChem CID171492806
Molecular FormulaC8H6BrF3N2O
Molecular Weight283.05 g/mol
Exact Mass281.96
IUPAC Name7-bromo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
SMILESO=c1[nH]nc2c(c1C(F)(F)F)CCC2Br
InChIInChI=1S/C8H6BrF3N2O/c9-4-2-1-3-5(8(10,11)12)7(15)14-13-6(3)4/h4H,1-2H2,(H,14,15)
InChIKeyCLXDGIXUVDNSKN-UHFFFAOYSA-N
XLogP2.17
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.05
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?
The IUPAC name of 7-bromo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one (CID 171492806) is 7-bromo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one.
What is the SMILES notation for 7-bromo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?
The canonical SMILES for 7-bromo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one is O=c1[nH]nc2c(c1C(F)(F)F)CCC2Br.
What is the InChIKey of 7-bromo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?
The InChIKey is CLXDGIXUVDNSKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrF3N2O/c9-4-2-1-3-5(8(10,11)12)7(15)14-13-6(3)4/h4H,1-2H2,(H,14,15).
What are the key properties of 7-bromo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?
7-bromo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one has a molecular weight of 283.05 g/mol, XLogP of 2.17, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one is sourced from PubChem (CID 171492806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).