ethyl 4-iodo-6-(trifluoromethyl)pyridazine-3-carboxylate

C8H6F3IN2O2 — CID 118871954

IUPACethyl 4-iodo-6-(trifluoromethyl)pyridazine-3-carboxylate
SMILESCCOC(=O)c1nnc(C(F)(F)F)cc1I
InChIInChI=1S/C8H6F3IN2O2/c1-2-16-7(15)6-4(12)3-5(13-14-6)8(9,10)11/h3H,2H2,1H3
InChIKeyQBXDKTQWNCAZLE-UHFFFAOYSA-N
MW346.05 g/mol
LogP2.28
Rot. Bonds2

About ethyl 4-iodo-6-(trifluoromethyl)pyridazine-3-carboxylate

ethyl 4-iodo-6-(trifluoromethyl)pyridazine-3-carboxylate (PubChem CID 118871954) has the molecular formula C8H6F3IN2O2 and a molecular weight of 346.05 g/mol. Its IUPAC name is ethyl 4-iodo-6-(trifluoromethyl)pyridazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-iodo-6-(trifluoromethyl)pyridazine-3-carboxylate
PubChem CID118871954
Molecular FormulaC8H6F3IN2O2
Molecular Weight346.05 g/mol
Exact Mass345.94
IUPAC Nameethyl 4-iodo-6-(trifluoromethyl)pyridazine-3-carboxylate
SMILESCCOC(=O)c1nnc(C(F)(F)F)cc1I
InChIInChI=1S/C8H6F3IN2O2/c1-2-16-7(15)6-4(12)3-5(13-14-6)8(9,10)11/h3H,2H2,1H3
InChIKeyQBXDKTQWNCAZLE-UHFFFAOYSA-N
XLogP2.28
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.05
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-iodo-5-(trifluoromethyl)pyridine-2-carboxylate
CID 133096652
ethyl 5-bromo-3-iodopyridine-2-carboxylate
CID 133062271
ethyl 3-chloro-4-(difluoromethyl)-6-(trifluoromethyl)pyridine-2-carboxylate
CID 134664378
ethyl 6-amino-5-iodo-2-(trifluoromethyl)pyridine-3-carboxylate
CID 118275238
ethyl 5-chloro-6-(difluoromethyl)-3-iodopyridine-2-carboxylate
CID 134677140
ethyl 4-hydroxy-5-iodo-2-(trifluoromethyl)benzoate
CID 11068370
ethyl 2-ethoxy-4-methyl-6-(trifluoromethyl)pyridine-3-carboxylate
CID 68683222
ethyl 2-[3-iodo-6-(trifluoromethyl)-2-pyridinyl]acetate
CID 125129375
ethyl 3-amino-5,6-bis(trifluoromethyl)pyrazine-2-carboxylate
CID 86657667
ethyl 4-iodo-2,3-bis(trifluoromethyl)benzoate
CID 134638565
ethyl 4-(aminomethyl)-3-iodo-6-(trifluoromethoxy)pyridine-2-carboxylate
CID 134676389
ethyl 3-bromo-6-(difluoromethyl)-5-hydroxypyridine-2-carboxylate
CID 134670794

Frequently Asked Questions

What is the IUPAC name of ethyl 4-iodo-6-(trifluoromethyl)pyridazine-3-carboxylate?
The IUPAC name of ethyl 4-iodo-6-(trifluoromethyl)pyridazine-3-carboxylate (CID 118871954) is ethyl 4-iodo-6-(trifluoromethyl)pyridazine-3-carboxylate.
What is the SMILES notation for ethyl 4-iodo-6-(trifluoromethyl)pyridazine-3-carboxylate?
The canonical SMILES for ethyl 4-iodo-6-(trifluoromethyl)pyridazine-3-carboxylate is CCOC(=O)c1nnc(C(F)(F)F)cc1I.
What is the InChIKey of ethyl 4-iodo-6-(trifluoromethyl)pyridazine-3-carboxylate?
The InChIKey is QBXDKTQWNCAZLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F3IN2O2/c1-2-16-7(15)6-4(12)3-5(13-14-6)8(9,10)11/h3H,2H2,1H3.
What are the key properties of ethyl 4-iodo-6-(trifluoromethyl)pyridazine-3-carboxylate?
ethyl 4-iodo-6-(trifluoromethyl)pyridazine-3-carboxylate has a molecular weight of 346.05 g/mol, XLogP of 2.28, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-iodo-6-(trifluoromethyl)pyridazine-3-carboxylate is sourced from PubChem (CID 118871954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).