6-chloro-3-[(3E,5E)-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-4-yl]imidazo[1,2-b]pyridazine

C14H11ClF3N3 — CID 144515406

IUPAC6-chloro-3-[(3E,5E)-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-4-yl]imidazo[1,2-b]pyridazine
SMILESC=C/C=C(\C=C(/C)C(F)(F)F)c1cnc2ccc(Cl)nn12
InChIInChI=1S/C14H11ClF3N3/c1-3-4-10(7-9(2)14(16,17)18)11-8-19-13-6-5-12(15)20-21(11)13/h3-8H,1H2,2H3/b9-7+,10-4+
InChIKeyDVKFAJOIOMBJHR-FXLUECPISA-N
MW313.71 g/mol
LogP4.46
Rot. Bonds3

About 6-chloro-3-[(3E,5E)-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-4-yl]imidazo[1,2-b]pyridazine

6-chloro-3-[(3E,5E)-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-4-yl]imidazo[1,2-b]pyridazine (PubChem CID 144515406) has the molecular formula C14H11ClF3N3 and a molecular weight of 313.71 g/mol. Its IUPAC name is 6-chloro-3-[(3E,5E)-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-4-yl]imidazo[1,2-b]pyridazine.

Molecular Properties

Compound Name6-chloro-3-[(3E,5E)-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-4-yl]imidazo[1,2-b]pyridazine
PubChem CID144515406
Molecular FormulaC14H11ClF3N3
Molecular Weight313.71 g/mol
Exact Mass313.06
IUPAC Name6-chloro-3-[(3E,5E)-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-4-yl]imidazo[1,2-b]pyridazine
SMILESC=C/C=C(\C=C(/C)C(F)(F)F)c1cnc2ccc(Cl)nn12
InChIInChI=1S/C14H11ClF3N3/c1-3-4-10(7-9(2)14(16,17)18)11-8-19-13-6-5-12(15)20-21(11)13/h3-8H,1H2,2H3/b9-7+,10-4+
InChIKeyDVKFAJOIOMBJHR-FXLUECPISA-N
XLogP4.46
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.71
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-Chloro-3-(3-(trifluoromethyl)phenyl)imidazo[1,2-b]pyridazine
CID 59379853
Imidazo(1,2-b)pyridazine, 6-chloro-
CID 138828
6-chloro-3-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]imidazo[1,2-b]pyridazine
CID 137661315
6-Chloro-3-(4-(trifluoromethyl)phenyl)imidazo[1,2-b]pyridazine
CID 89429109
6-Chloro-2,8-dimethyl-imidazo[1,2-b]pyridazine
CID 12248340
7-Chloroimidazo(1,2-b)pyridazine
CID 67980259
6-Chloro-2-(chloromethyl)imidazo[1,2-b]pyridazine
CID 10965562
8-Bromo-6-chloro-2-methylimidazo[1,2-b]pyridazine
CID 57517538
Imidazo(1,2-b)pyridazine, 6-chloro-2-phenyl-
CID 137233
6-Chloro-2-(4-fluorophenyl)imidazo[1,2-b]pyridazine
CID 11436572
6-Chloro-2-(trifluoromethyl)imidazo[1,2-b]pyridazine
CID 21793974
6-Chloro-2-methyl-8-(trifluoromethyl)imidazo[1,2-B]pyridazine
CID 129977718

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[(3E,5E)-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-4-yl]imidazo[1,2-b]pyridazine?
The IUPAC name of 6-chloro-3-[(3E,5E)-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-4-yl]imidazo[1,2-b]pyridazine (CID 144515406) is 6-chloro-3-[(3E,5E)-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-4-yl]imidazo[1,2-b]pyridazine.
What is the SMILES notation for 6-chloro-3-[(3E,5E)-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-4-yl]imidazo[1,2-b]pyridazine?
The canonical SMILES for 6-chloro-3-[(3E,5E)-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-4-yl]imidazo[1,2-b]pyridazine is C=C/C=C(\C=C(/C)C(F)(F)F)c1cnc2ccc(Cl)nn12.
What is the InChIKey of 6-chloro-3-[(3E,5E)-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-4-yl]imidazo[1,2-b]pyridazine?
The InChIKey is DVKFAJOIOMBJHR-FXLUECPISA-N. The full InChI is InChI=1S/C14H11ClF3N3/c1-3-4-10(7-9(2)14(16,17)18)11-8-19-13-6-5-12(15)20-21(11)13/h3-8H,1H2,2H3/b9-7+,10-4+.
What are the key properties of 6-chloro-3-[(3E,5E)-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-4-yl]imidazo[1,2-b]pyridazine?
6-chloro-3-[(3E,5E)-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-4-yl]imidazo[1,2-b]pyridazine has a molecular weight of 313.71 g/mol, XLogP of 4.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[(3E,5E)-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-4-yl]imidazo[1,2-b]pyridazine is sourced from PubChem (CID 144515406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).