6-chloro-3-isocyano-N-(2,2,2-trifluoroethyl)imidazo[1,2-b]pyridazin-8-amine

C9H5ClF3N5 — CID 59313847

IUPAC6-chloro-3-isocyano-N-(2,2,2-trifluoroethyl)imidazo[1,2-b]pyridazin-8-amine
SMILES[C-]#[N+]c1cnc2c(NCC(F)(F)F)cc(Cl)nn12
InChIInChI=1S/C9H5ClF3N5/c1-14-7-3-15-8-5(16-4-9(11,12)13)2-6(10)17-18(7)8/h2-3,16H,4H2
InChIKeyRUYUSSNJQOVNOT-UHFFFAOYSA-N
MW275.62 g/mol
LogP2.91
Rot. Bonds2

About 6-chloro-3-isocyano-N-(2,2,2-trifluoroethyl)imidazo[1,2-b]pyridazin-8-amine

6-chloro-3-isocyano-N-(2,2,2-trifluoroethyl)imidazo[1,2-b]pyridazin-8-amine (PubChem CID 59313847) has the molecular formula C9H5ClF3N5 and a molecular weight of 275.62 g/mol. Its IUPAC name is 6-chloro-3-isocyano-N-(2,2,2-trifluoroethyl)imidazo[1,2-b]pyridazin-8-amine.

Molecular Properties

Compound Name6-chloro-3-isocyano-N-(2,2,2-trifluoroethyl)imidazo[1,2-b]pyridazin-8-amine
PubChem CID59313847
Molecular FormulaC9H5ClF3N5
Molecular Weight275.62 g/mol
Exact Mass275.02
IUPAC Name6-chloro-3-isocyano-N-(2,2,2-trifluoroethyl)imidazo[1,2-b]pyridazin-8-amine
SMILES[C-]#[N+]c1cnc2c(NCC(F)(F)F)cc(Cl)nn12
InChIInChI=1S/C9H5ClF3N5/c1-14-7-3-15-8-5(16-4-9(11,12)13)2-6(10)17-18(7)8/h2-3,16H,4H2
InChIKeyRUYUSSNJQOVNOT-UHFFFAOYSA-N
XLogP2.91
TPSA46.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.62
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-isocyano-N-(2,2,2-trifluoroethyl)imidazo[1,2-b]pyridazin-8-amine?
The IUPAC name of 6-chloro-3-isocyano-N-(2,2,2-trifluoroethyl)imidazo[1,2-b]pyridazin-8-amine (CID 59313847) is 6-chloro-3-isocyano-N-(2,2,2-trifluoroethyl)imidazo[1,2-b]pyridazin-8-amine.
What is the SMILES notation for 6-chloro-3-isocyano-N-(2,2,2-trifluoroethyl)imidazo[1,2-b]pyridazin-8-amine?
The canonical SMILES for 6-chloro-3-isocyano-N-(2,2,2-trifluoroethyl)imidazo[1,2-b]pyridazin-8-amine is [C-]#[N+]c1cnc2c(NCC(F)(F)F)cc(Cl)nn12.
What is the InChIKey of 6-chloro-3-isocyano-N-(2,2,2-trifluoroethyl)imidazo[1,2-b]pyridazin-8-amine?
The InChIKey is RUYUSSNJQOVNOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClF3N5/c1-14-7-3-15-8-5(16-4-9(11,12)13)2-6(10)17-18(7)8/h2-3,16H,4H2.
What are the key properties of 6-chloro-3-isocyano-N-(2,2,2-trifluoroethyl)imidazo[1,2-b]pyridazin-8-amine?
6-chloro-3-isocyano-N-(2,2,2-trifluoroethyl)imidazo[1,2-b]pyridazin-8-amine has a molecular weight of 275.62 g/mol, XLogP of 2.91, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-isocyano-N-(2,2,2-trifluoroethyl)imidazo[1,2-b]pyridazin-8-amine is sourced from PubChem (CID 59313847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).