3-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-6-[4-(trifluoromethyl)phenyl]pyridazine

C20H11F7N2O — CID 89309525

IUPAC3-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-6-[4-(trifluoromethyl)phenyl]pyridazine
SMILESFc1ccc(C2(C(F)(F)c3ccc(-c4ccc(C(F)(F)F)cc4)nn3)CO2)c(F)c1
InChIInChI=1S/C20H11F7N2O/c21-13-5-6-14(15(22)9-13)18(10-30-18)19(23,24)17-8-7-16(28-29-17)11-1-3-12(4-2-11)20(25,26)27/h1-9H,10H2
InChIKeyOGFXSTDFRVKJGT-UHFFFAOYSA-N
MW428.31 g/mol
LogP5.46
Rot. Bonds4

About 3-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-6-[4-(trifluoromethyl)phenyl]pyridazine

3-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-6-[4-(trifluoromethyl)phenyl]pyridazine (PubChem CID 89309525) has the molecular formula C20H11F7N2O and a molecular weight of 428.31 g/mol. Its IUPAC name is 3-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-6-[4-(trifluoromethyl)phenyl]pyridazine.

Molecular Properties

Compound Name3-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-6-[4-(trifluoromethyl)phenyl]pyridazine
PubChem CID89309525
Molecular FormulaC20H11F7N2O
Molecular Weight428.31 g/mol
Exact Mass428.08
IUPAC Name3-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-6-[4-(trifluoromethyl)phenyl]pyridazine
SMILESFc1ccc(C2(C(F)(F)c3ccc(-c4ccc(C(F)(F)F)cc4)nn3)CO2)c(F)c1
InChIInChI=1S/C20H11F7N2O/c21-13-5-6-14(15(22)9-13)18(10-30-18)19(23,24)17-8-7-16(28-29-17)11-1-3-12(4-2-11)20(25,26)27/h1-9H,10H2
InChIKeyOGFXSTDFRVKJGT-UHFFFAOYSA-N
XLogP5.46
TPSA38.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.31
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 3-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-6-[4-(trifluoromethyl)phenyl]pyridazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-6-[4-(trifluoromethyl)phenyl]pyridazine?
The IUPAC name of 3-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-6-[4-(trifluoromethyl)phenyl]pyridazine (CID 89309525) is 3-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-6-[4-(trifluoromethyl)phenyl]pyridazine.
What is the SMILES notation for 3-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-6-[4-(trifluoromethyl)phenyl]pyridazine?
The canonical SMILES for 3-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-6-[4-(trifluoromethyl)phenyl]pyridazine is Fc1ccc(C2(C(F)(F)c3ccc(-c4ccc(C(F)(F)F)cc4)nn3)CO2)c(F)c1.
What is the InChIKey of 3-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-6-[4-(trifluoromethyl)phenyl]pyridazine?
The InChIKey is OGFXSTDFRVKJGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11F7N2O/c21-13-5-6-14(15(22)9-13)18(10-30-18)19(23,24)17-8-7-16(28-29-17)11-1-3-12(4-2-11)20(25,26)27/h1-9H,10H2.
What are the key properties of 3-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-6-[4-(trifluoromethyl)phenyl]pyridazine?
3-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-6-[4-(trifluoromethyl)phenyl]pyridazine has a molecular weight of 428.31 g/mol, XLogP of 5.46, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-6-[4-(trifluoromethyl)phenyl]pyridazine is sourced from PubChem (CID 89309525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).