3-(1-bromoethyl)-4-methyl-5-(trifluoromethyl)-1H-pyridazin-6-one;ethane

C10H14BrF3N2O — CID 171493014

IUPAC3-(1-bromoethyl)-4-methyl-5-(trifluoromethyl)-1H-pyridazin-6-one;ethane
SMILESCC.Cc1c(C(C)Br)n[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C8H8BrF3N2O.C2H6/c1-3-5(8(10,11)12)7(15)14-13-6(3)4(2)9;1-2/h4H,1-2H3,(H,14,15);1-2H3
InChIKeyHPLLCTNRYYHKGQ-UHFFFAOYSA-N
MW315.13 g/mol
LogP3.58
Rot. Bonds1

About 3-(1-bromoethyl)-4-methyl-5-(trifluoromethyl)-1H-pyridazin-6-one;ethane

3-(1-bromoethyl)-4-methyl-5-(trifluoromethyl)-1H-pyridazin-6-one;ethane (PubChem CID 171493014) has the molecular formula C10H14BrF3N2O and a molecular weight of 315.13 g/mol. Its IUPAC name is 3-(1-bromoethyl)-4-methyl-5-(trifluoromethyl)-1H-pyridazin-6-one;ethane.

Molecular Properties

Compound Name3-(1-bromoethyl)-4-methyl-5-(trifluoromethyl)-1H-pyridazin-6-one;ethane
PubChem CID171493014
Molecular FormulaC10H14BrF3N2O
Molecular Weight315.13 g/mol
Exact Mass314.02
IUPAC Name3-(1-bromoethyl)-4-methyl-5-(trifluoromethyl)-1H-pyridazin-6-one;ethane
SMILESCC.Cc1c(C(C)Br)n[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C8H8BrF3N2O.C2H6/c1-3-5(8(10,11)12)7(15)14-13-6(3)4(2)9;1-2/h4H,1-2H3,(H,14,15);1-2H3
InChIKeyHPLLCTNRYYHKGQ-UHFFFAOYSA-N
XLogP3.58
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.13
LogP ≤ 53.58
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

3-propyl-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 123343066
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
7-Bromo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;ethane
CID 171492989
4-ethyl-3-methyl-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 171493010
3-(1-bromoethyl)-4-methyl-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 171493015
3,4-diethyl-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 171493074

Frequently Asked Questions

What is the IUPAC name of 3-(1-bromoethyl)-4-methyl-5-(trifluoromethyl)-1H-pyridazin-6-one;ethane?
The IUPAC name of 3-(1-bromoethyl)-4-methyl-5-(trifluoromethyl)-1H-pyridazin-6-one;ethane (CID 171493014) is 3-(1-bromoethyl)-4-methyl-5-(trifluoromethyl)-1H-pyridazin-6-one;ethane.
What is the SMILES notation for 3-(1-bromoethyl)-4-methyl-5-(trifluoromethyl)-1H-pyridazin-6-one;ethane?
The canonical SMILES for 3-(1-bromoethyl)-4-methyl-5-(trifluoromethyl)-1H-pyridazin-6-one;ethane is CC.Cc1c(C(C)Br)n[nH]c(=O)c1C(F)(F)F.
What is the InChIKey of 3-(1-bromoethyl)-4-methyl-5-(trifluoromethyl)-1H-pyridazin-6-one;ethane?
The InChIKey is HPLLCTNRYYHKGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrF3N2O.C2H6/c1-3-5(8(10,11)12)7(15)14-13-6(3)4(2)9;1-2/h4H,1-2H3,(H,14,15);1-2H3.
What are the key properties of 3-(1-bromoethyl)-4-methyl-5-(trifluoromethyl)-1H-pyridazin-6-one;ethane?
3-(1-bromoethyl)-4-methyl-5-(trifluoromethyl)-1H-pyridazin-6-one;ethane has a molecular weight of 315.13 g/mol, XLogP of 3.58, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-bromoethyl)-4-methyl-5-(trifluoromethyl)-1H-pyridazin-6-one;ethane is sourced from PubChem (CID 171493014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).