N-ethyl-2,2,2-trifluoro-1-(4-fluorophenyl)-N-imidazo[1,2-b]pyridazin-3-ylsulfanylethanamine

C16H14F4N4S — CID 168898539

IUPACN-ethyl-2,2,2-trifluoro-1-(4-fluorophenyl)-N-imidazo[1,2-b]pyridazin-3-ylsulfanylethanamine
SMILESCCN(Sc1cnc2cccnn12)C(c1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C16H14F4N4S/c1-2-23(25-14-10-21-13-4-3-9-22-24(13)14)15(16(18,19)20)11-5-7-12(17)8-6-11/h3-10,15H,2H2,1H3
InChIKeyPZRWHOJKLVGZFU-UHFFFAOYSA-N
MW370.38 g/mol
LogP4.50
Rot. Bonds5

About N-ethyl-2,2,2-trifluoro-1-(4-fluorophenyl)-N-imidazo[1,2-b]pyridazin-3-ylsulfanylethanamine

N-ethyl-2,2,2-trifluoro-1-(4-fluorophenyl)-N-imidazo[1,2-b]pyridazin-3-ylsulfanylethanamine (PubChem CID 168898539) has the molecular formula C16H14F4N4S and a molecular weight of 370.38 g/mol. Its IUPAC name is N-ethyl-2,2,2-trifluoro-1-(4-fluorophenyl)-N-imidazo[1,2-b]pyridazin-3-ylsulfanylethanamine.

Molecular Properties

Compound NameN-ethyl-2,2,2-trifluoro-1-(4-fluorophenyl)-N-imidazo[1,2-b]pyridazin-3-ylsulfanylethanamine
PubChem CID168898539
Molecular FormulaC16H14F4N4S
Molecular Weight370.38 g/mol
Exact Mass370.09
IUPAC NameN-ethyl-2,2,2-trifluoro-1-(4-fluorophenyl)-N-imidazo[1,2-b]pyridazin-3-ylsulfanylethanamine
SMILESCCN(Sc1cnc2cccnn12)C(c1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C16H14F4N4S/c1-2-23(25-14-10-21-13-4-3-9-22-24(13)14)15(16(18,19)20)11-5-7-12(17)8-6-11/h3-10,15H,2H2,1H3
InChIKeyPZRWHOJKLVGZFU-UHFFFAOYSA-N
XLogP4.50
TPSA33.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.38
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-2,2,2-trifluoro-1-(4-fluorophenyl)-N-imidazo[1,2-b]pyridazin-3-ylsulfanylethanamine?
The IUPAC name of N-ethyl-2,2,2-trifluoro-1-(4-fluorophenyl)-N-imidazo[1,2-b]pyridazin-3-ylsulfanylethanamine (CID 168898539) is N-ethyl-2,2,2-trifluoro-1-(4-fluorophenyl)-N-imidazo[1,2-b]pyridazin-3-ylsulfanylethanamine.
What is the SMILES notation for N-ethyl-2,2,2-trifluoro-1-(4-fluorophenyl)-N-imidazo[1,2-b]pyridazin-3-ylsulfanylethanamine?
The canonical SMILES for N-ethyl-2,2,2-trifluoro-1-(4-fluorophenyl)-N-imidazo[1,2-b]pyridazin-3-ylsulfanylethanamine is CCN(Sc1cnc2cccnn12)C(c1ccc(F)cc1)C(F)(F)F.
What is the InChIKey of N-ethyl-2,2,2-trifluoro-1-(4-fluorophenyl)-N-imidazo[1,2-b]pyridazin-3-ylsulfanylethanamine?
The InChIKey is PZRWHOJKLVGZFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F4N4S/c1-2-23(25-14-10-21-13-4-3-9-22-24(13)14)15(16(18,19)20)11-5-7-12(17)8-6-11/h3-10,15H,2H2,1H3.
What are the key properties of N-ethyl-2,2,2-trifluoro-1-(4-fluorophenyl)-N-imidazo[1,2-b]pyridazin-3-ylsulfanylethanamine?
N-ethyl-2,2,2-trifluoro-1-(4-fluorophenyl)-N-imidazo[1,2-b]pyridazin-3-ylsulfanylethanamine has a molecular weight of 370.38 g/mol, XLogP of 4.50, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2,2,2-trifluoro-1-(4-fluorophenyl)-N-imidazo[1,2-b]pyridazin-3-ylsulfanylethanamine is sourced from PubChem (CID 168898539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).