3-(1-bromoethyl)-5-(trifluoromethyl)-1H-pyridazin-6-one;ethane

C9H12BrF3N2O — CID 171492672

IUPAC3-(1-bromoethyl)-5-(trifluoromethyl)-1H-pyridazin-6-one;ethane
SMILESCC.CC(Br)c1cc(C(F)(F)F)c(=O)[nH]n1
InChIInChI=1S/C7H6BrF3N2O.C2H6/c1-3(8)5-2-4(7(9,10)11)6(14)13-12-5;1-2/h2-3H,1H3,(H,13,14);1-2H3
InChIKeyDZUCBORYBRTZMN-UHFFFAOYSA-N
MW301.11 g/mol
LogP3.27
Rot. Bonds1

About 3-(1-bromoethyl)-5-(trifluoromethyl)-1H-pyridazin-6-one;ethane

3-(1-bromoethyl)-5-(trifluoromethyl)-1H-pyridazin-6-one;ethane (PubChem CID 171492672) has the molecular formula C9H12BrF3N2O and a molecular weight of 301.11 g/mol. Its IUPAC name is 3-(1-bromoethyl)-5-(trifluoromethyl)-1H-pyridazin-6-one;ethane.

Molecular Properties

Compound Name3-(1-bromoethyl)-5-(trifluoromethyl)-1H-pyridazin-6-one;ethane
PubChem CID171492672
Molecular FormulaC9H12BrF3N2O
Molecular Weight301.11 g/mol
Exact Mass300.01
IUPAC Name3-(1-bromoethyl)-5-(trifluoromethyl)-1H-pyridazin-6-one;ethane
SMILESCC.CC(Br)c1cc(C(F)(F)F)c(=O)[nH]n1
InChIInChI=1S/C7H6BrF3N2O.C2H6/c1-3(8)5-2-4(7(9,10)11)6(14)13-12-5;1-2/h2-3H,1H3,(H,13,14);1-2H3
InChIKeyDZUCBORYBRTZMN-UHFFFAOYSA-N
XLogP3.27
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.11
LogP ≤ 53.27
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

6-(bromomethyl)-4-(trifluoromethyl)pyridazin-3(2H)-one
CID 86715191
3-propyl-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 123343066
5-bromo-3-(1,1-difluoroethyl)-1H-pyridazin-6-one
CID 156085630
3-(bromomethyl)-5-(trifluoromethyl)-1H-pyridazin-6-one;3-methyl-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 160729688
3-(1-bromoethyl)-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 171492673
ethane;3-ethyl-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 171492708
3-ethyl-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 171492709
7-Bromo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
CID 171492806
3-(bromomethyl)-4-methyl-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 171492936
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

Frequently Asked Questions

What is the IUPAC name of 3-(1-bromoethyl)-5-(trifluoromethyl)-1H-pyridazin-6-one;ethane?
The IUPAC name of 3-(1-bromoethyl)-5-(trifluoromethyl)-1H-pyridazin-6-one;ethane (CID 171492672) is 3-(1-bromoethyl)-5-(trifluoromethyl)-1H-pyridazin-6-one;ethane.
What is the SMILES notation for 3-(1-bromoethyl)-5-(trifluoromethyl)-1H-pyridazin-6-one;ethane?
The canonical SMILES for 3-(1-bromoethyl)-5-(trifluoromethyl)-1H-pyridazin-6-one;ethane is CC.CC(Br)c1cc(C(F)(F)F)c(=O)[nH]n1.
What is the InChIKey of 3-(1-bromoethyl)-5-(trifluoromethyl)-1H-pyridazin-6-one;ethane?
The InChIKey is DZUCBORYBRTZMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrF3N2O.C2H6/c1-3(8)5-2-4(7(9,10)11)6(14)13-12-5;1-2/h2-3H,1H3,(H,13,14);1-2H3.
What are the key properties of 3-(1-bromoethyl)-5-(trifluoromethyl)-1H-pyridazin-6-one;ethane?
3-(1-bromoethyl)-5-(trifluoromethyl)-1H-pyridazin-6-one;ethane has a molecular weight of 301.11 g/mol, XLogP of 3.27, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-bromoethyl)-5-(trifluoromethyl)-1H-pyridazin-6-one;ethane is sourced from PubChem (CID 171492672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).