3-(4-fluoro-3-methylphenyl)-3-pyridazin-3-ylpropanoic acid

C14H13FN2O2 — CID 116833928

IUPAC3-(4-fluoro-3-methylphenyl)-3-pyridazin-3-ylpropanoic acid
SMILESCc1cc(C(CC(=O)O)c2cccnn2)ccc1F
InChIInChI=1S/C14H13FN2O2/c1-9-7-10(4-5-12(9)15)11(8-14(18)19)13-3-2-6-16-17-13/h2-7,11H,8H2,1H3,(H,18,19)
InChIKeyYAJVWMFZDWCVJW-UHFFFAOYSA-N
MW260.27 g/mol
LogP2.53
Rot. Bonds4

About 3-(4-fluoro-3-methylphenyl)-3-pyridazin-3-ylpropanoic acid

3-(4-fluoro-3-methylphenyl)-3-pyridazin-3-ylpropanoic acid (PubChem CID 116833928) has the molecular formula C14H13FN2O2 and a molecular weight of 260.27 g/mol. Its IUPAC name is 3-(4-fluoro-3-methylphenyl)-3-pyridazin-3-ylpropanoic acid.

Molecular Properties

Compound Name3-(4-fluoro-3-methylphenyl)-3-pyridazin-3-ylpropanoic acid
PubChem CID116833928
Molecular FormulaC14H13FN2O2
Molecular Weight260.27 g/mol
Exact Mass260.10
IUPAC Name3-(4-fluoro-3-methylphenyl)-3-pyridazin-3-ylpropanoic acid
SMILESCc1cc(C(CC(=O)O)c2cccnn2)ccc1F
InChIInChI=1S/C14H13FN2O2/c1-9-7-10(4-5-12(9)15)11(8-14(18)19)13-3-2-6-16-17-13/h2-7,11H,8H2,1H3,(H,18,19)
InChIKeyYAJVWMFZDWCVJW-UHFFFAOYSA-N
XLogP2.53
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.27
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoro-3-methylphenyl)-3-pyridazin-3-ylpropanoic acid?
The IUPAC name of 3-(4-fluoro-3-methylphenyl)-3-pyridazin-3-ylpropanoic acid (CID 116833928) is 3-(4-fluoro-3-methylphenyl)-3-pyridazin-3-ylpropanoic acid.
What is the SMILES notation for 3-(4-fluoro-3-methylphenyl)-3-pyridazin-3-ylpropanoic acid?
The canonical SMILES for 3-(4-fluoro-3-methylphenyl)-3-pyridazin-3-ylpropanoic acid is Cc1cc(C(CC(=O)O)c2cccnn2)ccc1F.
What is the InChIKey of 3-(4-fluoro-3-methylphenyl)-3-pyridazin-3-ylpropanoic acid?
The InChIKey is YAJVWMFZDWCVJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2O2/c1-9-7-10(4-5-12(9)15)11(8-14(18)19)13-3-2-6-16-17-13/h2-7,11H,8H2,1H3,(H,18,19).
What are the key properties of 3-(4-fluoro-3-methylphenyl)-3-pyridazin-3-ylpropanoic acid?
3-(4-fluoro-3-methylphenyl)-3-pyridazin-3-ylpropanoic acid has a molecular weight of 260.27 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoro-3-methylphenyl)-3-pyridazin-3-ylpropanoic acid is sourced from PubChem (CID 116833928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).