5-(chloromethyl)-3-(1,1-difluoroethyl)-1H-pyridazin-6-one

C7H7ClF2N2O — CID 144606109

IUPAC5-(chloromethyl)-3-(1,1-difluoroethyl)-1H-pyridazin-6-one
SMILESCC(F)(F)c1cc(CCl)c(=O)[nH]n1
InChIInChI=1S/C7H7ClF2N2O/c1-7(9,10)5-2-4(3-8)6(13)12-11-5/h2H,3H2,1H3,(H,12,13)
InChIKeyKXZFBSCXHWZYIE-UHFFFAOYSA-N
MW208.59 g/mol
LogP1.62
Rot. Bonds2

About 5-(chloromethyl)-3-(1,1-difluoroethyl)-1H-pyridazin-6-one

5-(chloromethyl)-3-(1,1-difluoroethyl)-1H-pyridazin-6-one (PubChem CID 144606109) has the molecular formula C7H7ClF2N2O and a molecular weight of 208.59 g/mol. Its IUPAC name is 5-(chloromethyl)-3-(1,1-difluoroethyl)-1H-pyridazin-6-one.

Molecular Properties

Compound Name5-(chloromethyl)-3-(1,1-difluoroethyl)-1H-pyridazin-6-one
PubChem CID144606109
Molecular FormulaC7H7ClF2N2O
Molecular Weight208.59 g/mol
Exact Mass208.02
IUPAC Name5-(chloromethyl)-3-(1,1-difluoroethyl)-1H-pyridazin-6-one
SMILESCC(F)(F)c1cc(CCl)c(=O)[nH]n1
InChIInChI=1S/C7H7ClF2N2O/c1-7(9,10)5-2-4(3-8)6(13)12-11-5/h2H,3H2,1H3,(H,12,13)
InChIKeyKXZFBSCXHWZYIE-UHFFFAOYSA-N
XLogP1.62
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.59
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-3-(1,1-difluoroethyl)-1H-pyridazin-6-one?
The IUPAC name of 5-(chloromethyl)-3-(1,1-difluoroethyl)-1H-pyridazin-6-one (CID 144606109) is 5-(chloromethyl)-3-(1,1-difluoroethyl)-1H-pyridazin-6-one.
What is the SMILES notation for 5-(chloromethyl)-3-(1,1-difluoroethyl)-1H-pyridazin-6-one?
The canonical SMILES for 5-(chloromethyl)-3-(1,1-difluoroethyl)-1H-pyridazin-6-one is CC(F)(F)c1cc(CCl)c(=O)[nH]n1.
What is the InChIKey of 5-(chloromethyl)-3-(1,1-difluoroethyl)-1H-pyridazin-6-one?
The InChIKey is KXZFBSCXHWZYIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClF2N2O/c1-7(9,10)5-2-4(3-8)6(13)12-11-5/h2H,3H2,1H3,(H,12,13).
What are the key properties of 5-(chloromethyl)-3-(1,1-difluoroethyl)-1H-pyridazin-6-one?
5-(chloromethyl)-3-(1,1-difluoroethyl)-1H-pyridazin-6-one has a molecular weight of 208.59 g/mol, XLogP of 1.62, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-3-(1,1-difluoroethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 144606109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).