3-(2-aminoethoxy)-6-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one

C14H14F3N3O2 — CID 3073150

IUPAC3-(2-aminoethoxy)-6-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
SMILESCc1cc(=O)c(OCCN)nn1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H14F3N3O2/c1-9-7-12(21)13(22-6-5-18)19-20(9)11-4-2-3-10(8-11)14(15,16)17/h2-4,7-8H,5-6,18H2,1H3
InChIKeyWTINKPRHAWGIIC-UHFFFAOYSA-N
MW313.28 g/mol
LogP1.90
Rot. Bonds4

About 3-(2-aminoethoxy)-6-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one

3-(2-aminoethoxy)-6-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one (PubChem CID 3073150) has the molecular formula C14H14F3N3O2 and a molecular weight of 313.28 g/mol. Its IUPAC name is 3-(2-aminoethoxy)-6-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one.

Molecular Properties

Compound Name3-(2-aminoethoxy)-6-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
PubChem CID3073150
Molecular FormulaC14H14F3N3O2
Molecular Weight313.28 g/mol
Exact Mass313.10
IUPAC Name3-(2-aminoethoxy)-6-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
SMILESCc1cc(=O)c(OCCN)nn1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H14F3N3O2/c1-9-7-12(21)13(22-6-5-18)19-20(9)11-4-2-3-10(8-11)14(15,16)17/h2-4,7-8H,5-6,18H2,1H3
InChIKeyWTINKPRHAWGIIC-UHFFFAOYSA-N
XLogP1.90
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.28
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-aminoethoxy)-6-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one?
The IUPAC name of 3-(2-aminoethoxy)-6-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one (CID 3073150) is 3-(2-aminoethoxy)-6-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one.
What is the SMILES notation for 3-(2-aminoethoxy)-6-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one?
The canonical SMILES for 3-(2-aminoethoxy)-6-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one is Cc1cc(=O)c(OCCN)nn1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-(2-aminoethoxy)-6-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one?
The InChIKey is WTINKPRHAWGIIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N3O2/c1-9-7-12(21)13(22-6-5-18)19-20(9)11-4-2-3-10(8-11)14(15,16)17/h2-4,7-8H,5-6,18H2,1H3.
What are the key properties of 3-(2-aminoethoxy)-6-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one?
3-(2-aminoethoxy)-6-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one has a molecular weight of 313.28 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminoethoxy)-6-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one is sourced from PubChem (CID 3073150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).