3-[2,4-bis(trifluoromethyl)phenyl]-6-(chloromethyl)pyridazine;5-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-2-(2-fluorophenyl)-3H-imidazo[4,5-c]pyridin-5-ium;2-(2-fluorophenyl)-3H-imidazo[4,5-c]pyridine

C50H30ClF14N10+ — CID 91099381

About 3-[2,4-bis(trifluoromethyl)phenyl]-6-(chloromethyl)pyridazine;5-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-2-(2-fluorophenyl)-3H-imidazo[4,5-c]pyridin-5-ium;2-(2-fluorophenyl)-3H-imidazo[4,5-c]pyridine

3-[2,4-bis(trifluoromethyl)phenyl]-6-(chloromethyl)pyridazine;5-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-2-(2-fluorophenyl)-3H-imidazo[4,5-c]pyridin-5-ium;2-(2-fluorophenyl)-3H-imidazo[4,5-c]pyridine (PubChem CID 91099381) has the molecular formula C50H30ClF14N10+ and a molecular weight of 1072.28 g/mol. Its IUPAC name is 3-[2,4-bis(trifluoromethyl)phenyl]-6-(chloromethyl)pyridazine;5-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-2-(2-fluorophenyl)-3H-imidazo[4,5-c]pyridin-5-ium;2-(2-fluorophenyl)-3H-imidazo[4,5-c]pyridine.

Molecular Properties

• Compound Name: 3-[2,4-bis(trifluoromethyl)phenyl]-6-(chloromethyl)pyridazine;5-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-2-(2-fluorophenyl)-3H-imidazo[4,5-c]pyridin-5-ium;2-(2-fluorophenyl)-3H-imidazo[4,5-c]pyridine
• PubChem CID: 91099381
• Molecular Formula: C50H30ClF14N10+
• Molecular Weight: 1072.28 g/mol
• Exact Mass: 1071.21
• IUPAC Name: 3-[2,4-bis(trifluoromethyl)phenyl]-6-(chloromethyl)pyridazine;5-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-2-(2-fluorophenyl)-3H-imidazo[4,5-c]pyridin-5-ium;2-(2-fluorophenyl)-3H-imidazo[4,5-c]pyridine
• SMILES: FC(F)(F)c1ccc(-c2ccc(CCl)nn2)c(C(F)(F)F)c1.Fc1ccccc1-c1nc2cc[n+](Cc3ccc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)nn3)cc2[nH]1.Fc1ccccc1-c1nc2ccncc2[nH]1
• InChI: InChI=1S/C25H14F7N5.C13H7ClF6N2.C12H8FN3/c26-19-4-2-1-3-17(19)23-33-21-9-10-37(13-22(21)34-23)12-15-6-8-20(36-35-15)16-7-5-14(24(27,28)29)11-18(16)25(30,31)32;14-6-8-2-4-11(22-21-8)9-3-1-7(12(15,16)17)5-10(9)13(18,19)20;13-9-4-2-1-3-8(9)12-15-10-5-6-14-7-11(10)16-12/h1-11,13H,12H2;1-5H,6H2;1-7H,(H,15,16)/p+1
• InChIKey: QXJGRLLWBKNUCL-UHFFFAOYSA-O
• XLogP: 13.88
• TPSA: 125.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1072.28
LogP ≤ 5	13.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2,4-bis(trifluoromethyl)phenyl]-6-(chloromethyl)pyridazine;5-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-2-(2-fluorophenyl)-3H-imidazo[4,5-c]pyridin-5-ium;2-(2-fluorophenyl)-3H-imidazo[4,5-c]pyridine?

The IUPAC name of 3-[2,4-bis(trifluoromethyl)phenyl]-6-(chloromethyl)pyridazine;5-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-2-(2-fluorophenyl)-3H-imidazo[4,5-c]pyridin-5-ium;2-(2-fluorophenyl)-3H-imidazo[4,5-c]pyridine (CID 91099381) is 3-[2,4-bis(trifluoromethyl)phenyl]-6-(chloromethyl)pyridazine;5-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-2-(2-fluorophenyl)-3H-imidazo[4,5-c]pyridin-5-ium;2-(2-fluorophenyl)-3H-imidazo[4,5-c]pyridine.

What is the SMILES notation for 3-[2,4-bis(trifluoromethyl)phenyl]-6-(chloromethyl)pyridazine;5-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-2-(2-fluorophenyl)-3H-imidazo[4,5-c]pyridin-5-ium;2-(2-fluorophenyl)-3H-imidazo[4,5-c]pyridine?

The canonical SMILES for 3-[2,4-bis(trifluoromethyl)phenyl]-6-(chloromethyl)pyridazine;5-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-2-(2-fluorophenyl)-3H-imidazo[4,5-c]pyridin-5-ium;2-(2-fluorophenyl)-3H-imidazo[4,5-c]pyridine is FC(F)(F)c1ccc(-c2ccc(CCl)nn2)c(C(F)(F)F)c1.Fc1ccccc1-c1nc2cc[n+](Cc3ccc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)nn3)cc2[nH]1.Fc1ccccc1-c1nc2ccncc2[nH]1.

What is the InChIKey of 3-[2,4-bis(trifluoromethyl)phenyl]-6-(chloromethyl)pyridazine;5-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-2-(2-fluorophenyl)-3H-imidazo[4,5-c]pyridin-5-ium;2-(2-fluorophenyl)-3H-imidazo[4,5-c]pyridine?

The InChIKey is QXJGRLLWBKNUCL-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H14F7N5.C13H7ClF6N2.C12H8FN3/c26-19-4-2-1-3-17(19)23-33-21-9-10-37(13-22(21)34-23)12-15-6-8-20(36-35-15)16-7-5-14(24(27,28)29)11-18(16)25(30,31)32;14-6-8-2-4-11(22-21-8)9-3-1-7(12(15,16)17)5-10(9)13(18,19)20;13-9-4-2-1-3-8(9)12-15-10-5-6-14-7-11(10)16-12/h1-11,13H,12H2;1-5H,6H2;1-7H,(H,15,16)/p+1.

What are the key properties of 3-[2,4-bis(trifluoromethyl)phenyl]-6-(chloromethyl)pyridazine;5-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-2-(2-fluorophenyl)-3H-imidazo[4,5-c]pyridin-5-ium;2-(2-fluorophenyl)-3H-imidazo[4,5-c]pyridine?

3-[2,4-bis(trifluoromethyl)phenyl]-6-(chloromethyl)pyridazine;5-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-2-(2-fluorophenyl)-3H-imidazo[4,5-c]pyridin-5-ium;2-(2-fluorophenyl)-3H-imidazo[4,5-c]pyridine has a molecular weight of 1072.28 g/mol, XLogP of 13.88, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2,4-bis(trifluoromethyl)phenyl]-6-(chloromethyl)pyridazine;5-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-2-(2-fluorophenyl)-3H-imidazo[4,5-c]pyridin-5-ium;2-(2-fluorophenyl)-3H-imidazo[4,5-c]pyridine is sourced from PubChem (CID 91099381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).