3-(4-chloro-2-fluorophenyl)-5-methyl-4-(trifluoromethyl)-1H-pyridazin-6-one

C12H7ClF4N2O — CID 90934699

IUPAC3-(4-chloro-2-fluorophenyl)-5-methyl-4-(trifluoromethyl)-1H-pyridazin-6-one
SMILESCc1c(C(F)(F)F)c(-c2ccc(Cl)cc2F)n[nH]c1=O
InChIInChI=1S/C12H7ClF4N2O/c1-5-9(12(15,16)17)10(18-19-11(5)20)7-3-2-6(13)4-8(7)14/h2-4H,1H3,(H,19,20)
InChIKeyXCCDVTHZVNJXMQ-UHFFFAOYSA-N
MW306.65 g/mol
LogP3.56
Rot. Bonds1

About 3-(4-chloro-2-fluorophenyl)-5-methyl-4-(trifluoromethyl)-1H-pyridazin-6-one

3-(4-chloro-2-fluorophenyl)-5-methyl-4-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 90934699) has the molecular formula C12H7ClF4N2O and a molecular weight of 306.65 g/mol. Its IUPAC name is 3-(4-chloro-2-fluorophenyl)-5-methyl-4-(trifluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-(4-chloro-2-fluorophenyl)-5-methyl-4-(trifluoromethyl)-1H-pyridazin-6-one
PubChem CID90934699
Molecular FormulaC12H7ClF4N2O
Molecular Weight306.65 g/mol
Exact Mass306.02
IUPAC Name3-(4-chloro-2-fluorophenyl)-5-methyl-4-(trifluoromethyl)-1H-pyridazin-6-one
SMILESCc1c(C(F)(F)F)c(-c2ccc(Cl)cc2F)n[nH]c1=O
InChIInChI=1S/C12H7ClF4N2O/c1-5-9(12(15,16)17)10(18-19-11(5)20)7-3-2-6(13)4-8(7)14/h2-4H,1H3,(H,19,20)
InChIKeyXCCDVTHZVNJXMQ-UHFFFAOYSA-N
XLogP3.56
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.65
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-fluorophenyl)-5-methyl-4-(trifluoromethyl)-1H-pyridazin-6-one?
The IUPAC name of 3-(4-chloro-2-fluorophenyl)-5-methyl-4-(trifluoromethyl)-1H-pyridazin-6-one (CID 90934699) is 3-(4-chloro-2-fluorophenyl)-5-methyl-4-(trifluoromethyl)-1H-pyridazin-6-one.
What is the SMILES notation for 3-(4-chloro-2-fluorophenyl)-5-methyl-4-(trifluoromethyl)-1H-pyridazin-6-one?
The canonical SMILES for 3-(4-chloro-2-fluorophenyl)-5-methyl-4-(trifluoromethyl)-1H-pyridazin-6-one is Cc1c(C(F)(F)F)c(-c2ccc(Cl)cc2F)n[nH]c1=O.
What is the InChIKey of 3-(4-chloro-2-fluorophenyl)-5-methyl-4-(trifluoromethyl)-1H-pyridazin-6-one?
The InChIKey is XCCDVTHZVNJXMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClF4N2O/c1-5-9(12(15,16)17)10(18-19-11(5)20)7-3-2-6(13)4-8(7)14/h2-4H,1H3,(H,19,20).
What are the key properties of 3-(4-chloro-2-fluorophenyl)-5-methyl-4-(trifluoromethyl)-1H-pyridazin-6-one?
3-(4-chloro-2-fluorophenyl)-5-methyl-4-(trifluoromethyl)-1H-pyridazin-6-one has a molecular weight of 306.65 g/mol, XLogP of 3.56, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2-fluorophenyl)-5-methyl-4-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 90934699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).