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

C10H12BrF3N2O — CID 171492989

IUPAC7-bromo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;ethane
SMILESCC.O=c1[nH]nc2c(c1C(F)(F)F)CCC2Br
InChIInChI=1S/C8H6BrF3N2O.C2H6/c9-4-2-1-3-5(8(10,11)12)7(15)14-13-6(3)4;1-2/h4H,1-2H2,(H,14,15);1-2H3
InChIKeyJSEVEJJGPCVSRD-UHFFFAOYSA-N
MW313.12 g/mol
LogP3.20
Rot. Bonds

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

7-bromo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;ethane (PubChem CID 171492989) has the molecular formula C10H12BrF3N2O and a molecular weight of 313.12 g/mol. Its IUPAC name is 7-bromo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;ethane.

Molecular Properties

Compound Name7-bromo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;ethane
PubChem CID171492989
Molecular FormulaC10H12BrF3N2O
Molecular Weight313.12 g/mol
Exact Mass312.01
IUPAC Name7-bromo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;ethane
SMILESCC.O=c1[nH]nc2c(c1C(F)(F)F)CCC2Br
InChIInChI=1S/C8H6BrF3N2O.C2H6/c9-4-2-1-3-5(8(10,11)12)7(15)14-13-6(3)4;1-2/h4H,1-2H2,(H,14,15);1-2H3
InChIKeyJSEVEJJGPCVSRD-UHFFFAOYSA-N
XLogP3.20
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.12
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(trifluoromethyl)-2,5,6,7-tetrahydro-3H-cyclopenta[c]pyridazin-3-one
CID 16227728
3-(1-bromoethyl)-5-(trifluoromethyl)-1H-pyridazin-6-one;ethane
CID 171492672
3-(1-bromoethyl)-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 171492673
7-Bromo-4-(1-fluoroethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
CID 171492747
3-ethyl-4-methyl-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 171492774
7-Bromo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
CID 171492806
7-bromo-6,6-dimethyl-4-(trifluoromethyl)-5,7-dihydro-2H-cyclopenta[c]pyridazin-3-one
CID 171492833
3-(bromomethyl)-4-methyl-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 171492936
3-(1-bromoethyl)-4-methyl-5-(trifluoromethyl)-1H-pyridazin-6-one;ethane
CID 171493014
3-(1-bromoethyl)-4-methyl-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 171493015
3,4-diethyl-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 171493074
3-(bromomethyl)-5-(1,1-difluoroethyl)-4-methyl-1H-pyridazin-6-one
CID 171493105

Frequently Asked Questions

What is the IUPAC name of 7-bromo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;ethane?
The IUPAC name of 7-bromo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;ethane (CID 171492989) is 7-bromo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;ethane.
What is the SMILES notation for 7-bromo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;ethane?
The canonical SMILES for 7-bromo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;ethane is CC.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;ethane?
The InChIKey is JSEVEJJGPCVSRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrF3N2O.C2H6/c9-4-2-1-3-5(8(10,11)12)7(15)14-13-6(3)4;1-2/h4H,1-2H2,(H,14,15);1-2H3.
What are the key properties of 7-bromo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;ethane?
7-bromo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;ethane has a molecular weight of 313.12 g/mol, XLogP of 3.20, 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;ethane is sourced from PubChem (CID 171492989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).