2-[(2,3-dichlorophenyl)methyl]-5-(trifluoromethyl)pyridazin-3-one

C12H7Cl2F3N2O — CID 139271430

IUPAC2-[(2,3-dichlorophenyl)methyl]-5-(trifluoromethyl)pyridazin-3-one
SMILESO=c1cc(C(F)(F)F)cnn1Cc1cccc(Cl)c1Cl
InChIInChI=1S/C12H7Cl2F3N2O/c13-9-3-1-2-7(11(9)14)6-19-10(20)4-8(5-18-19)12(15,16)17/h1-5H,6H2
InChIKeyTYHWCCHIHHTGNQ-UHFFFAOYSA-N
MW323.10 g/mol
LogP3.62
Rot. Bonds2

About 2-[(2,3-dichlorophenyl)methyl]-5-(trifluoromethyl)pyridazin-3-one

2-[(2,3-dichlorophenyl)methyl]-5-(trifluoromethyl)pyridazin-3-one (PubChem CID 139271430) has the molecular formula C12H7Cl2F3N2O and a molecular weight of 323.10 g/mol. Its IUPAC name is 2-[(2,3-dichlorophenyl)methyl]-5-(trifluoromethyl)pyridazin-3-one.

Molecular Properties

Compound Name2-[(2,3-dichlorophenyl)methyl]-5-(trifluoromethyl)pyridazin-3-one
PubChem CID139271430
Molecular FormulaC12H7Cl2F3N2O
Molecular Weight323.10 g/mol
Exact Mass321.99
IUPAC Name2-[(2,3-dichlorophenyl)methyl]-5-(trifluoromethyl)pyridazin-3-one
SMILESO=c1cc(C(F)(F)F)cnn1Cc1cccc(Cl)c1Cl
InChIInChI=1S/C12H7Cl2F3N2O/c13-9-3-1-2-7(11(9)14)6-19-10(20)4-8(5-18-19)12(15,16)17/h1-5H,6H2
InChIKeyTYHWCCHIHHTGNQ-UHFFFAOYSA-N
XLogP3.62
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.10
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,3-dichlorophenyl)methyl]-5-(trifluoromethyl)pyridazin-3-one?
The IUPAC name of 2-[(2,3-dichlorophenyl)methyl]-5-(trifluoromethyl)pyridazin-3-one (CID 139271430) is 2-[(2,3-dichlorophenyl)methyl]-5-(trifluoromethyl)pyridazin-3-one.
What is the SMILES notation for 2-[(2,3-dichlorophenyl)methyl]-5-(trifluoromethyl)pyridazin-3-one?
The canonical SMILES for 2-[(2,3-dichlorophenyl)methyl]-5-(trifluoromethyl)pyridazin-3-one is O=c1cc(C(F)(F)F)cnn1Cc1cccc(Cl)c1Cl.
What is the InChIKey of 2-[(2,3-dichlorophenyl)methyl]-5-(trifluoromethyl)pyridazin-3-one?
The InChIKey is TYHWCCHIHHTGNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7Cl2F3N2O/c13-9-3-1-2-7(11(9)14)6-19-10(20)4-8(5-18-19)12(15,16)17/h1-5H,6H2.
What are the key properties of 2-[(2,3-dichlorophenyl)methyl]-5-(trifluoromethyl)pyridazin-3-one?
2-[(2,3-dichlorophenyl)methyl]-5-(trifluoromethyl)pyridazin-3-one has a molecular weight of 323.10 g/mol, XLogP of 3.62, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3-dichlorophenyl)methyl]-5-(trifluoromethyl)pyridazin-3-one is sourced from PubChem (CID 139271430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).