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

C8H8BrFN2O — CID 171493606

IUPAC7-bromo-4-(fluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
SMILESO=c1[nH]nc2c(c1CF)CCC2Br
InChIInChI=1S/C8H8BrFN2O/c9-6-2-1-4-5(3-10)8(13)12-11-7(4)6/h6H,1-3H2,(H,12,13)
InChIKeyCXVRKLVYONGJKM-UHFFFAOYSA-N
MW247.07 g/mol
LogP1.62
Rot. Bonds1

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

7-bromo-4-(fluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one (PubChem CID 171493606) has the molecular formula C8H8BrFN2O and a molecular weight of 247.07 g/mol. Its IUPAC name is 7-bromo-4-(fluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one.

Molecular Properties

Compound Name7-bromo-4-(fluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
PubChem CID171493606
Molecular FormulaC8H8BrFN2O
Molecular Weight247.07 g/mol
Exact Mass245.98
IUPAC Name7-bromo-4-(fluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
SMILESO=c1[nH]nc2c(c1CF)CCC2Br
InChIInChI=1S/C8H8BrFN2O/c9-6-2-1-4-5(3-10)8(13)12-11-7(4)6/h6H,1-3H2,(H,12,13)
InChIKeyCXVRKLVYONGJKM-UHFFFAOYSA-N
XLogP1.62
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.07
LogP ≤ 51.62
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
7-Bromo-4-(1-fluoroethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
CID 171492747
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
7-Bromo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;ethane
CID 171492989
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-(bromomethyl)-4-methyl-5-(trifluoromethyl)-1H-pyridazin-6-one;ethane
CID 171493146
3-(bromomethyl)-4-ethyl-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 171493237
3-(1-bromopropyl)-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 171493315
4-Bromo-6,7-dihydro-2H-cyclopenta[c]pyridazin-3(5H)-one
CID 118992785

Frequently Asked Questions

What is the IUPAC name of 7-bromo-4-(fluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?
The IUPAC name of 7-bromo-4-(fluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one (CID 171493606) is 7-bromo-4-(fluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one.
What is the SMILES notation for 7-bromo-4-(fluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?
The canonical SMILES for 7-bromo-4-(fluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one is O=c1[nH]nc2c(c1CF)CCC2Br.
What is the InChIKey of 7-bromo-4-(fluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?
The InChIKey is CXVRKLVYONGJKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrFN2O/c9-6-2-1-4-5(3-10)8(13)12-11-7(4)6/h6H,1-3H2,(H,12,13).
What are the key properties of 7-bromo-4-(fluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?
7-bromo-4-(fluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one has a molecular weight of 247.07 g/mol, XLogP of 1.62, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-4-(fluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one is sourced from PubChem (CID 171493606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).