4-(2-bromo-2,2-difluoroethyl)-1-[[6-chloro-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]pyrrolidin-2-one

C14H11BrClF5N4O — CID 15952856

IUPAC4-(2-bromo-2,2-difluoroethyl)-1-[[6-chloro-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]pyrrolidin-2-one
SMILESO=C1CC(CC(F)(F)Br)CN1Cc1c(C(F)(F)F)nc2ccc(Cl)nn12
InChIInChI=1S/C14H11BrClF5N4O/c15-13(17,18)4-7-3-11(26)24(5-7)6-8-12(14(19,20)21)22-10-2-1-9(16)23-25(8)10/h1-2,7H,3-6H2
InChIKeyBCTYDBADBZYOBD-UHFFFAOYSA-N
MW461.62 g/mol
LogP4.13
Rot. Bonds4

About 4-(2-bromo-2,2-difluoroethyl)-1-[[6-chloro-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]pyrrolidin-2-one

4-(2-bromo-2,2-difluoroethyl)-1-[[6-chloro-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]pyrrolidin-2-one (PubChem CID 15952856) has the molecular formula C14H11BrClF5N4O and a molecular weight of 461.62 g/mol. Its IUPAC name is 4-(2-bromo-2,2-difluoroethyl)-1-[[6-chloro-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-(2-bromo-2,2-difluoroethyl)-1-[[6-chloro-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]pyrrolidin-2-one
PubChem CID15952856
Molecular FormulaC14H11BrClF5N4O
Molecular Weight461.62 g/mol
Exact Mass459.97
IUPAC Name4-(2-bromo-2,2-difluoroethyl)-1-[[6-chloro-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]pyrrolidin-2-one
SMILESO=C1CC(CC(F)(F)Br)CN1Cc1c(C(F)(F)F)nc2ccc(Cl)nn12
InChIInChI=1S/C14H11BrClF5N4O/c15-13(17,18)4-7-3-11(26)24(5-7)6-8-12(14(19,20)21)22-10-2-1-9(16)23-25(8)10/h1-2,7H,3-6H2
InChIKeyBCTYDBADBZYOBD-UHFFFAOYSA-N
XLogP4.13
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.62
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-2,2-difluoroethyl)-1-[[6-chloro-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]pyrrolidin-2-one?
The IUPAC name of 4-(2-bromo-2,2-difluoroethyl)-1-[[6-chloro-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]pyrrolidin-2-one (CID 15952856) is 4-(2-bromo-2,2-difluoroethyl)-1-[[6-chloro-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]pyrrolidin-2-one.
What is the SMILES notation for 4-(2-bromo-2,2-difluoroethyl)-1-[[6-chloro-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]pyrrolidin-2-one?
The canonical SMILES for 4-(2-bromo-2,2-difluoroethyl)-1-[[6-chloro-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]pyrrolidin-2-one is O=C1CC(CC(F)(F)Br)CN1Cc1c(C(F)(F)F)nc2ccc(Cl)nn12.
What is the InChIKey of 4-(2-bromo-2,2-difluoroethyl)-1-[[6-chloro-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]pyrrolidin-2-one?
The InChIKey is BCTYDBADBZYOBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrClF5N4O/c15-13(17,18)4-7-3-11(26)24(5-7)6-8-12(14(19,20)21)22-10-2-1-9(16)23-25(8)10/h1-2,7H,3-6H2.
What are the key properties of 4-(2-bromo-2,2-difluoroethyl)-1-[[6-chloro-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]pyrrolidin-2-one?
4-(2-bromo-2,2-difluoroethyl)-1-[[6-chloro-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]pyrrolidin-2-one has a molecular weight of 461.62 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-2,2-difluoroethyl)-1-[[6-chloro-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 15952856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).