1-[4-methyl-2-[3-(trifluoromethyl)phenyl]-1H-pyridazin-6-yl]ethanone

C14H13F3N2O — CID 141362010

IUPAC1-[4-methyl-2-[3-(trifluoromethyl)phenyl]-1H-pyridazin-6-yl]ethanone
SMILESCC(=O)C1=CC(C)=CN(c2cccc(C(F)(F)F)c2)N1
InChIInChI=1S/C14H13F3N2O/c1-9-6-13(10(2)20)18-19(8-9)12-5-3-4-11(7-12)14(15,16)17/h3-8,18H,1-2H3
InChIKeyXWNBUMQLAIRWTR-UHFFFAOYSA-N
MW282.27 g/mol
LogP3.41
Rot. Bonds2

About 1-[4-methyl-2-[3-(trifluoromethyl)phenyl]-1H-pyridazin-6-yl]ethanone

1-[4-methyl-2-[3-(trifluoromethyl)phenyl]-1H-pyridazin-6-yl]ethanone (PubChem CID 141362010) has the molecular formula C14H13F3N2O and a molecular weight of 282.27 g/mol. Its IUPAC name is 1-[4-methyl-2-[3-(trifluoromethyl)phenyl]-1H-pyridazin-6-yl]ethanone.

Molecular Properties

Compound Name1-[4-methyl-2-[3-(trifluoromethyl)phenyl]-1H-pyridazin-6-yl]ethanone
PubChem CID141362010
Molecular FormulaC14H13F3N2O
Molecular Weight282.27 g/mol
Exact Mass282.10
IUPAC Name1-[4-methyl-2-[3-(trifluoromethyl)phenyl]-1H-pyridazin-6-yl]ethanone
SMILESCC(=O)C1=CC(C)=CN(c2cccc(C(F)(F)F)c2)N1
InChIInChI=1S/C14H13F3N2O/c1-9-6-13(10(2)20)18-19(8-9)12-5-3-4-11(7-12)14(15,16)17/h3-8,18H,1-2H3
InChIKeyXWNBUMQLAIRWTR-UHFFFAOYSA-N
XLogP3.41
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.27
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-acetyl-3-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-2,4-dione
CID 80649586
5-chloro-5-methyl-2-[3-(trifluoromethyl)phenyl]-1H-pyridazin-6-one
CID 67910277
2,3,5-trimethyl-1-[3-(trifluoromethyl)phenyl]pyrrole
CID 58636933
5-acetyl-6-methyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridin-2-one
CID 11565616
6-acetyl-3-oxo-2-[3-(trifluoromethyl)phenyl]pyridazine-4-carboxylic acid
CID 100785698
4-(hydroxymethyl)-5-methyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
CID 117123353
propan-2-yl (Z)-3-[3-[3-(trifluoromethyl)phenyl]-2H-triazol-1-yl]prop-2-enoate
CID 137354409
2-methyl-1-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid
CID 82362503
5-methyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrazole-3-thione
CID 62410590
3-methyl-1-[3-(trifluoromethyl)phenyl]pyridin-2-one
CID 18439300
5-hydroxy-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid
CID 70267707
5-bromo-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid
CID 143779393

Frequently Asked Questions

What is the IUPAC name of 1-[4-methyl-2-[3-(trifluoromethyl)phenyl]-1H-pyridazin-6-yl]ethanone?
The IUPAC name of 1-[4-methyl-2-[3-(trifluoromethyl)phenyl]-1H-pyridazin-6-yl]ethanone (CID 141362010) is 1-[4-methyl-2-[3-(trifluoromethyl)phenyl]-1H-pyridazin-6-yl]ethanone.
What is the SMILES notation for 1-[4-methyl-2-[3-(trifluoromethyl)phenyl]-1H-pyridazin-6-yl]ethanone?
The canonical SMILES for 1-[4-methyl-2-[3-(trifluoromethyl)phenyl]-1H-pyridazin-6-yl]ethanone is CC(=O)C1=CC(C)=CN(c2cccc(C(F)(F)F)c2)N1.
What is the InChIKey of 1-[4-methyl-2-[3-(trifluoromethyl)phenyl]-1H-pyridazin-6-yl]ethanone?
The InChIKey is XWNBUMQLAIRWTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O/c1-9-6-13(10(2)20)18-19(8-9)12-5-3-4-11(7-12)14(15,16)17/h3-8,18H,1-2H3.
What are the key properties of 1-[4-methyl-2-[3-(trifluoromethyl)phenyl]-1H-pyridazin-6-yl]ethanone?
1-[4-methyl-2-[3-(trifluoromethyl)phenyl]-1H-pyridazin-6-yl]ethanone has a molecular weight of 282.27 g/mol, XLogP of 3.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methyl-2-[3-(trifluoromethyl)phenyl]-1H-pyridazin-6-yl]ethanone is sourced from PubChem (CID 141362010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).