6-chloro-3-[(2E,4E)-6,6,6-trifluoro-5-methylhexa-2,4-dien-3-yl]imidazo[1,2-b]pyridazine

C13H11ClF3N3 — CID 155111056

IUPAC6-chloro-3-[(2E,4E)-6,6,6-trifluoro-5-methylhexa-2,4-dien-3-yl]imidazo[1,2-b]pyridazine
SMILESC/C=C(\C=C(/C)C(F)(F)F)c1cnc2ccc(Cl)nn12
InChIInChI=1S/C13H11ClF3N3/c1-3-9(6-8(2)13(15,16)17)10-7-18-12-5-4-11(14)19-20(10)12/h3-7H,1-2H3/b8-6+,9-3+
InChIKeyOZVXCTYLYINWLY-YMUMLDCZSA-N
MW301.70 g/mol
LogP4.29
Rot. Bonds2

About 6-chloro-3-[(2E,4E)-6,6,6-trifluoro-5-methylhexa-2,4-dien-3-yl]imidazo[1,2-b]pyridazine

6-chloro-3-[(2E,4E)-6,6,6-trifluoro-5-methylhexa-2,4-dien-3-yl]imidazo[1,2-b]pyridazine (PubChem CID 155111056) has the molecular formula C13H11ClF3N3 and a molecular weight of 301.70 g/mol. Its IUPAC name is 6-chloro-3-[(2E,4E)-6,6,6-trifluoro-5-methylhexa-2,4-dien-3-yl]imidazo[1,2-b]pyridazine.

Molecular Properties

Compound Name6-chloro-3-[(2E,4E)-6,6,6-trifluoro-5-methylhexa-2,4-dien-3-yl]imidazo[1,2-b]pyridazine
PubChem CID155111056
Molecular FormulaC13H11ClF3N3
Molecular Weight301.70 g/mol
Exact Mass301.06
IUPAC Name6-chloro-3-[(2E,4E)-6,6,6-trifluoro-5-methylhexa-2,4-dien-3-yl]imidazo[1,2-b]pyridazine
SMILESC/C=C(\C=C(/C)C(F)(F)F)c1cnc2ccc(Cl)nn12
InChIInChI=1S/C13H11ClF3N3/c1-3-9(6-8(2)13(15,16)17)10-7-18-12-5-4-11(14)19-20(10)12/h3-7H,1-2H3/b8-6+,9-3+
InChIKeyOZVXCTYLYINWLY-YMUMLDCZSA-N
XLogP4.29
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.70
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[(2E,4E)-6,6,6-trifluoro-5-methylhexa-2,4-dien-3-yl]imidazo[1,2-b]pyridazine?
The IUPAC name of 6-chloro-3-[(2E,4E)-6,6,6-trifluoro-5-methylhexa-2,4-dien-3-yl]imidazo[1,2-b]pyridazine (CID 155111056) is 6-chloro-3-[(2E,4E)-6,6,6-trifluoro-5-methylhexa-2,4-dien-3-yl]imidazo[1,2-b]pyridazine.
What is the SMILES notation for 6-chloro-3-[(2E,4E)-6,6,6-trifluoro-5-methylhexa-2,4-dien-3-yl]imidazo[1,2-b]pyridazine?
The canonical SMILES for 6-chloro-3-[(2E,4E)-6,6,6-trifluoro-5-methylhexa-2,4-dien-3-yl]imidazo[1,2-b]pyridazine is C/C=C(\C=C(/C)C(F)(F)F)c1cnc2ccc(Cl)nn12.
What is the InChIKey of 6-chloro-3-[(2E,4E)-6,6,6-trifluoro-5-methylhexa-2,4-dien-3-yl]imidazo[1,2-b]pyridazine?
The InChIKey is OZVXCTYLYINWLY-YMUMLDCZSA-N. The full InChI is InChI=1S/C13H11ClF3N3/c1-3-9(6-8(2)13(15,16)17)10-7-18-12-5-4-11(14)19-20(10)12/h3-7H,1-2H3/b8-6+,9-3+.
What are the key properties of 6-chloro-3-[(2E,4E)-6,6,6-trifluoro-5-methylhexa-2,4-dien-3-yl]imidazo[1,2-b]pyridazine?
6-chloro-3-[(2E,4E)-6,6,6-trifluoro-5-methylhexa-2,4-dien-3-yl]imidazo[1,2-b]pyridazine has a molecular weight of 301.70 g/mol, XLogP of 4.29, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[(2E,4E)-6,6,6-trifluoro-5-methylhexa-2,4-dien-3-yl]imidazo[1,2-b]pyridazine is sourced from PubChem (CID 155111056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).