3-nitro-N-[3-(trifluoromethyl)cyclohexyl]imidazo[1,2-b]pyridazin-6-amine

C13H14F3N5O2 — CID 133433210

IUPAC3-nitro-N-[3-(trifluoromethyl)cyclohexyl]imidazo[1,2-b]pyridazin-6-amine
SMILESO=[N+]([O-])c1cnc2ccc(NC3CCCC(C(F)(F)F)C3)nn12
InChIInChI=1S/C13H14F3N5O2/c14-13(15,16)8-2-1-3-9(6-8)18-10-4-5-11-17-7-12(21(22)23)20(11)19-10/h4-5,7-9H,1-3,6H2,(H,18,19)
InChIKeyKPOXTLYWRQKNMT-UHFFFAOYSA-N
MW329.28 g/mol
LogP3.17
Rot. Bonds3

About 3-nitro-N-[3-(trifluoromethyl)cyclohexyl]imidazo[1,2-b]pyridazin-6-amine

3-nitro-N-[3-(trifluoromethyl)cyclohexyl]imidazo[1,2-b]pyridazin-6-amine (PubChem CID 133433210) has the molecular formula C13H14F3N5O2 and a molecular weight of 329.28 g/mol. Its IUPAC name is 3-nitro-N-[3-(trifluoromethyl)cyclohexyl]imidazo[1,2-b]pyridazin-6-amine.

Molecular Properties

Compound Name3-nitro-N-[3-(trifluoromethyl)cyclohexyl]imidazo[1,2-b]pyridazin-6-amine
PubChem CID133433210
Molecular FormulaC13H14F3N5O2
Molecular Weight329.28 g/mol
Exact Mass329.11
IUPAC Name3-nitro-N-[3-(trifluoromethyl)cyclohexyl]imidazo[1,2-b]pyridazin-6-amine
SMILESO=[N+]([O-])c1cnc2ccc(NC3CCCC(C(F)(F)F)C3)nn12
InChIInChI=1S/C13H14F3N5O2/c14-13(15,16)8-2-1-3-9(6-8)18-10-4-5-11-17-7-12(21(22)23)20(11)19-10/h4-5,7-9H,1-3,6H2,(H,18,19)
InChIKeyKPOXTLYWRQKNMT-UHFFFAOYSA-N
XLogP3.17
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.28
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-[3-(trifluoromethyl)cyclohexyl]imidazo[1,2-b]pyridazin-6-amine?
The IUPAC name of 3-nitro-N-[3-(trifluoromethyl)cyclohexyl]imidazo[1,2-b]pyridazin-6-amine (CID 133433210) is 3-nitro-N-[3-(trifluoromethyl)cyclohexyl]imidazo[1,2-b]pyridazin-6-amine.
What is the SMILES notation for 3-nitro-N-[3-(trifluoromethyl)cyclohexyl]imidazo[1,2-b]pyridazin-6-amine?
The canonical SMILES for 3-nitro-N-[3-(trifluoromethyl)cyclohexyl]imidazo[1,2-b]pyridazin-6-amine is O=[N+]([O-])c1cnc2ccc(NC3CCCC(C(F)(F)F)C3)nn12.
What is the InChIKey of 3-nitro-N-[3-(trifluoromethyl)cyclohexyl]imidazo[1,2-b]pyridazin-6-amine?
The InChIKey is KPOXTLYWRQKNMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N5O2/c14-13(15,16)8-2-1-3-9(6-8)18-10-4-5-11-17-7-12(21(22)23)20(11)19-10/h4-5,7-9H,1-3,6H2,(H,18,19).
What are the key properties of 3-nitro-N-[3-(trifluoromethyl)cyclohexyl]imidazo[1,2-b]pyridazin-6-amine?
3-nitro-N-[3-(trifluoromethyl)cyclohexyl]imidazo[1,2-b]pyridazin-6-amine has a molecular weight of 329.28 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-[3-(trifluoromethyl)cyclohexyl]imidazo[1,2-b]pyridazin-6-amine is sourced from PubChem (CID 133433210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).