3-chloro-6-(4,4,4-trifluorobutoxymethyl)pyridazine

C9H10ClF3N2O — CID 104514282

IUPAC3-chloro-6-(4,4,4-trifluorobutoxymethyl)pyridazine
SMILESFC(F)(F)CCCOCc1ccc(Cl)nn1
InChIInChI=1S/C9H10ClF3N2O/c10-8-3-2-7(14-15-8)6-16-5-1-4-9(11,12)13/h2-3H,1,4-6H2
InChIKeyBJLXXKZDNSRZMD-UHFFFAOYSA-N
MW254.64 g/mol
LogP2.99
Rot. Bonds5

About 3-chloro-6-(4,4,4-trifluorobutoxymethyl)pyridazine

3-chloro-6-(4,4,4-trifluorobutoxymethyl)pyridazine (PubChem CID 104514282) has the molecular formula C9H10ClF3N2O and a molecular weight of 254.64 g/mol. Its IUPAC name is 3-chloro-6-(4,4,4-trifluorobutoxymethyl)pyridazine.

Molecular Properties

Compound Name3-chloro-6-(4,4,4-trifluorobutoxymethyl)pyridazine
PubChem CID104514282
Molecular FormulaC9H10ClF3N2O
Molecular Weight254.64 g/mol
Exact Mass254.04
IUPAC Name3-chloro-6-(4,4,4-trifluorobutoxymethyl)pyridazine
SMILESFC(F)(F)CCCOCc1ccc(Cl)nn1
InChIInChI=1S/C9H10ClF3N2O/c10-8-3-2-7(14-15-8)6-16-5-1-4-9(11,12)13/h2-3H,1,4-6H2
InChIKeyBJLXXKZDNSRZMD-UHFFFAOYSA-N
XLogP2.99
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.64
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-(4,4,4-trifluorobutoxymethyl)pyridazine?
The IUPAC name of 3-chloro-6-(4,4,4-trifluorobutoxymethyl)pyridazine (CID 104514282) is 3-chloro-6-(4,4,4-trifluorobutoxymethyl)pyridazine.
What is the SMILES notation for 3-chloro-6-(4,4,4-trifluorobutoxymethyl)pyridazine?
The canonical SMILES for 3-chloro-6-(4,4,4-trifluorobutoxymethyl)pyridazine is FC(F)(F)CCCOCc1ccc(Cl)nn1.
What is the InChIKey of 3-chloro-6-(4,4,4-trifluorobutoxymethyl)pyridazine?
The InChIKey is BJLXXKZDNSRZMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClF3N2O/c10-8-3-2-7(14-15-8)6-16-5-1-4-9(11,12)13/h2-3H,1,4-6H2.
What are the key properties of 3-chloro-6-(4,4,4-trifluorobutoxymethyl)pyridazine?
3-chloro-6-(4,4,4-trifluorobutoxymethyl)pyridazine has a molecular weight of 254.64 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-(4,4,4-trifluorobutoxymethyl)pyridazine is sourced from PubChem (CID 104514282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).