3-(4,4-difluoroazepan-1-yl)-5-methyl-6-(trifluoromethyl)pyridazine-4-carboxylic acid

C13H14F5N3O2 — CID 169123833

IUPAC3-(4,4-difluoroazepan-1-yl)-5-methyl-6-(trifluoromethyl)pyridazine-4-carboxylic acid
SMILESCc1c(C(F)(F)F)nnc(N2CCCC(F)(F)CC2)c1C(=O)O
InChIInChI=1S/C13H14F5N3O2/c1-7-8(11(22)23)10(20-19-9(7)13(16,17)18)21-5-2-3-12(14,15)4-6-21/h2-6H2,1H3,(H,22,23)
InChIKeyTTXBSOCZCCUBHD-UHFFFAOYSA-N
MW339.26 g/mol
LogP3.13
Rot. Bonds2

About 3-(4,4-difluoroazepan-1-yl)-5-methyl-6-(trifluoromethyl)pyridazine-4-carboxylic acid

3-(4,4-difluoroazepan-1-yl)-5-methyl-6-(trifluoromethyl)pyridazine-4-carboxylic acid (PubChem CID 169123833) has the molecular formula C13H14F5N3O2 and a molecular weight of 339.26 g/mol. Its IUPAC name is 3-(4,4-difluoroazepan-1-yl)-5-methyl-6-(trifluoromethyl)pyridazine-4-carboxylic acid.

Molecular Properties

Compound Name3-(4,4-difluoroazepan-1-yl)-5-methyl-6-(trifluoromethyl)pyridazine-4-carboxylic acid
PubChem CID169123833
Molecular FormulaC13H14F5N3O2
Molecular Weight339.26 g/mol
Exact Mass339.10
IUPAC Name3-(4,4-difluoroazepan-1-yl)-5-methyl-6-(trifluoromethyl)pyridazine-4-carboxylic acid
SMILESCc1c(C(F)(F)F)nnc(N2CCCC(F)(F)CC2)c1C(=O)O
InChIInChI=1S/C13H14F5N3O2/c1-7-8(11(22)23)10(20-19-9(7)13(16,17)18)21-5-2-3-12(14,15)4-6-21/h2-6H2,1H3,(H,22,23)
InChIKeyTTXBSOCZCCUBHD-UHFFFAOYSA-N
XLogP3.13
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.26
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4,4-difluoroazepan-1-yl)-5-methyl-6-(trifluoromethyl)pyridazine-4-carboxylic acid?
The IUPAC name of 3-(4,4-difluoroazepan-1-yl)-5-methyl-6-(trifluoromethyl)pyridazine-4-carboxylic acid (CID 169123833) is 3-(4,4-difluoroazepan-1-yl)-5-methyl-6-(trifluoromethyl)pyridazine-4-carboxylic acid.
What is the SMILES notation for 3-(4,4-difluoroazepan-1-yl)-5-methyl-6-(trifluoromethyl)pyridazine-4-carboxylic acid?
The canonical SMILES for 3-(4,4-difluoroazepan-1-yl)-5-methyl-6-(trifluoromethyl)pyridazine-4-carboxylic acid is Cc1c(C(F)(F)F)nnc(N2CCCC(F)(F)CC2)c1C(=O)O.
What is the InChIKey of 3-(4,4-difluoroazepan-1-yl)-5-methyl-6-(trifluoromethyl)pyridazine-4-carboxylic acid?
The InChIKey is TTXBSOCZCCUBHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F5N3O2/c1-7-8(11(22)23)10(20-19-9(7)13(16,17)18)21-5-2-3-12(14,15)4-6-21/h2-6H2,1H3,(H,22,23).
What are the key properties of 3-(4,4-difluoroazepan-1-yl)-5-methyl-6-(trifluoromethyl)pyridazine-4-carboxylic acid?
3-(4,4-difluoroazepan-1-yl)-5-methyl-6-(trifluoromethyl)pyridazine-4-carboxylic acid has a molecular weight of 339.26 g/mol, XLogP of 3.13, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4-difluoroazepan-1-yl)-5-methyl-6-(trifluoromethyl)pyridazine-4-carboxylic acid is sourced from PubChem (CID 169123833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).