3-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-6-(trifluoromethyl)pyridazine

C19H21F3N4O — CID 130366506

IUPAC3-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-6-(trifluoromethyl)pyridazine
SMILESCC(c1ccc2c(c1)OCC2)N1CCN(c2ccc(C(F)(F)F)nn2)CC1
InChIInChI=1S/C19H21F3N4O/c1-13(15-3-2-14-6-11-27-16(14)12-15)25-7-9-26(10-8-25)18-5-4-17(23-24-18)19(20,21)22/h2-5,12-13H,6-11H2,1H3
InChIKeyXMXWRKXKHNHTCK-UHFFFAOYSA-N
MW378.40 g/mol
LogP3.31
Rot. Bonds3

About 3-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-6-(trifluoromethyl)pyridazine

3-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-6-(trifluoromethyl)pyridazine (PubChem CID 130366506) has the molecular formula C19H21F3N4O and a molecular weight of 378.40 g/mol. Its IUPAC name is 3-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-6-(trifluoromethyl)pyridazine.

Molecular Properties

Compound Name3-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-6-(trifluoromethyl)pyridazine
PubChem CID130366506
Molecular FormulaC19H21F3N4O
Molecular Weight378.40 g/mol
Exact Mass378.17
IUPAC Name3-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-6-(trifluoromethyl)pyridazine
SMILESCC(c1ccc2c(c1)OCC2)N1CCN(c2ccc(C(F)(F)F)nn2)CC1
InChIInChI=1S/C19H21F3N4O/c1-13(15-3-2-14-6-11-27-16(14)12-15)25-7-9-26(10-8-25)18-5-4-17(23-24-18)19(20,21)22/h2-5,12-13H,6-11H2,1H3
InChIKeyXMXWRKXKHNHTCK-UHFFFAOYSA-N
XLogP3.31
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.40
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-6-(trifluoromethyl)pyridazine?
The IUPAC name of 3-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-6-(trifluoromethyl)pyridazine (CID 130366506) is 3-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-6-(trifluoromethyl)pyridazine.
What is the SMILES notation for 3-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-6-(trifluoromethyl)pyridazine?
The canonical SMILES for 3-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-6-(trifluoromethyl)pyridazine is CC(c1ccc2c(c1)OCC2)N1CCN(c2ccc(C(F)(F)F)nn2)CC1.
What is the InChIKey of 3-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-6-(trifluoromethyl)pyridazine?
The InChIKey is XMXWRKXKHNHTCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N4O/c1-13(15-3-2-14-6-11-27-16(14)12-15)25-7-9-26(10-8-25)18-5-4-17(23-24-18)19(20,21)22/h2-5,12-13H,6-11H2,1H3.
What are the key properties of 3-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-6-(trifluoromethyl)pyridazine?
3-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-6-(trifluoromethyl)pyridazine has a molecular weight of 378.40 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-6-(trifluoromethyl)pyridazine is sourced from PubChem (CID 130366506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).