6-iodo-3-[3-(trifluoromethyl)phenoxy]pyridazine-4-carboxylic acid

C12H6F3IN2O3 — CID 146596379

IUPAC6-iodo-3-[3-(trifluoromethyl)phenoxy]pyridazine-4-carboxylic acid
SMILESO=C(O)c1cc(I)nnc1Oc1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H6F3IN2O3/c13-12(14,15)6-2-1-3-7(4-6)21-10-8(11(19)20)5-9(16)17-18-10/h1-5H,(H,19,20)
InChIKeyGUAMCAPPHIEYBA-UHFFFAOYSA-N
MW410.09 g/mol
LogP3.59
Rot. Bonds3

About 6-iodo-3-[3-(trifluoromethyl)phenoxy]pyridazine-4-carboxylic acid

6-iodo-3-[3-(trifluoromethyl)phenoxy]pyridazine-4-carboxylic acid (PubChem CID 146596379) has the molecular formula C12H6F3IN2O3 and a molecular weight of 410.09 g/mol. Its IUPAC name is 6-iodo-3-[3-(trifluoromethyl)phenoxy]pyridazine-4-carboxylic acid.

Molecular Properties

Compound Name6-iodo-3-[3-(trifluoromethyl)phenoxy]pyridazine-4-carboxylic acid
PubChem CID146596379
Molecular FormulaC12H6F3IN2O3
Molecular Weight410.09 g/mol
Exact Mass409.94
IUPAC Name6-iodo-3-[3-(trifluoromethyl)phenoxy]pyridazine-4-carboxylic acid
SMILESO=C(O)c1cc(I)nnc1Oc1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H6F3IN2O3/c13-12(14,15)6-2-1-3-7(4-6)21-10-8(11(19)20)5-9(16)17-18-10/h1-5H,(H,19,20)
InChIKeyGUAMCAPPHIEYBA-UHFFFAOYSA-N
XLogP3.59
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.09
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-iodo-3-[3-(trifluoromethyl)phenoxy]pyridazine-4-carboxylic acid?
The IUPAC name of 6-iodo-3-[3-(trifluoromethyl)phenoxy]pyridazine-4-carboxylic acid (CID 146596379) is 6-iodo-3-[3-(trifluoromethyl)phenoxy]pyridazine-4-carboxylic acid.
What is the SMILES notation for 6-iodo-3-[3-(trifluoromethyl)phenoxy]pyridazine-4-carboxylic acid?
The canonical SMILES for 6-iodo-3-[3-(trifluoromethyl)phenoxy]pyridazine-4-carboxylic acid is O=C(O)c1cc(I)nnc1Oc1cccc(C(F)(F)F)c1.
What is the InChIKey of 6-iodo-3-[3-(trifluoromethyl)phenoxy]pyridazine-4-carboxylic acid?
The InChIKey is GUAMCAPPHIEYBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6F3IN2O3/c13-12(14,15)6-2-1-3-7(4-6)21-10-8(11(19)20)5-9(16)17-18-10/h1-5H,(H,19,20).
What are the key properties of 6-iodo-3-[3-(trifluoromethyl)phenoxy]pyridazine-4-carboxylic acid?
6-iodo-3-[3-(trifluoromethyl)phenoxy]pyridazine-4-carboxylic acid has a molecular weight of 410.09 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-iodo-3-[3-(trifluoromethyl)phenoxy]pyridazine-4-carboxylic acid is sourced from PubChem (CID 146596379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).