6-chloro-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazine;4,4-difluorocyclohexane-1-carboxamide;4,4-difluorocyclohexane-1-carboxylic acid;(4,4-difluorocyclohexyl)methanamine;N-[(4,4-difluorocyclohexyl)methyl]-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine;ethyl 4,4-difluorocyclohexane-1-carboxylate;ethyl 4-oxocyclohexane-1-carboxylate;2-methylpropyl carbonochloridate

C77H97Cl2F16N9O12 — CID 157053096

About 6-chloro-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazine;4,4-difluorocyclohexane-1-carboxamide;4,4-difluorocyclohexane-1-carboxylic acid;(4,4-difluorocyclohexyl)methanamine;N-[(4,4-difluorocyclohexyl)methyl]-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine;ethyl 4,4-difluorocyclohexane-1-carboxylate;ethyl 4-oxocyclohexane-1-carboxylate;2-methylpropyl carbonochloridate

6-chloro-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazine;4,4-difluorocyclohexane-1-carboxamide;4,4-difluorocyclohexane-1-carboxylic acid;(4,4-difluorocyclohexyl)methanamine;N-[(4,4-difluorocyclohexyl)methyl]-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine;ethyl 4,4-difluorocyclohexane-1-carboxylate;ethyl 4-oxocyclohexane-1-carboxylate;2-methylpropyl carbonochloridate (PubChem CID 157053096) has the molecular formula C77H97Cl2F16N9O12 and a molecular weight of 1715.55 g/mol. Its IUPAC name is 6-chloro-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazine;4,4-difluorocyclohexane-1-carboxamide;4,4-difluorocyclohexane-1-carboxylic acid;(4,4-difluorocyclohexyl)methanamine;N-[(4,4-difluorocyclohexyl)methyl]-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine;ethyl 4,4-difluorocyclohexane-1-carboxylate;ethyl 4-oxocyclohexane-1-carboxylate;2-methylpropyl carbonochloridate.

Molecular Properties

• Compound Name: 6-chloro-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazine;4,4-difluorocyclohexane-1-carboxamide;4,4-difluorocyclohexane-1-carboxylic acid;(4,4-difluorocyclohexyl)methanamine;N-[(4,4-difluorocyclohexyl)methyl]-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine;ethyl 4,4-difluorocyclohexane-1-carboxylate;ethyl 4-oxocyclohexane-1-carboxylate;2-methylpropyl carbonochloridate
• PubChem CID: 157053096
• Molecular Formula: C77H97Cl2F16N9O12
• Molecular Weight: 1715.55 g/mol
• Exact Mass: 1713.64
• IUPAC Name: 6-chloro-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazine;4,4-difluorocyclohexane-1-carboxamide;4,4-difluorocyclohexane-1-carboxylic acid;(4,4-difluorocyclohexyl)methanamine;N-[(4,4-difluorocyclohexyl)methyl]-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine;ethyl 4,4-difluorocyclohexane-1-carboxylate;ethyl 4-oxocyclohexane-1-carboxylate;2-methylpropyl carbonochloridate
• SMILES: CC(C)COC(=O)Cl.CCOC(=O)C1CCC(=O)CC1.CCOC(=O)C1CCC(F)(F)CC1.FC(F)(F)Oc1cccc(-c2cnc3ccc(Cl)nn23)c1.FC1(F)CCC(CNc2ccc3ncc(-c4cccc(OC(F)(F)F)c4)n3n2)CC1.NC(=O)C1CCC(F)(F)CC1.NCC1CCC(F)(F)CC1.O=C(O)C1CCC(F)(F)CC1
• InChI: InChI=1S/C20H19F5N4O.C13H7ClF3N3O.C9H14F2O2.C9H14O3.C7H11F2NO.C7H13F2N.C7H10F2O2.C5H9ClO2/c21-19(22)8-6-13(7-9-19)11-26-17-4-5-18-27-12-16(29(18)28-17)14-2-1-3-15(10-14)30-20(23,24)25;14-11-4-5-12-18-7-10(20(12)19-11)8-2-1-3-9(6-8)21-13(15,16)17;1-2-13-8(12)7-3-5-9(10,11)6-4-7;1-2-12-9(11)7-3-5-8(10)6-4-7;8-7(9)3-1-5(2-4-7)6(10)11;8-7(9)3-1-6(5-10)2-4-7;8-7(9)3-1-5(2-4-7)6(10)11;1-4(2)3-8-5(6)7/h1-5,10,12-13H,6-9,11H2,(H,26,28);1-7H;7H,2-6H2,1H3;7H,2-6H2,1H3;5H,1-4H2,(H2,10,11);6H,1-5,10H2;5H,1-4H2,(H,10,11);4H,3H2,1-2H3
• InChIKey: AALAHQPUJGVGCW-UHFFFAOYSA-N
• XLogP: 20.15
• TPSA: 293.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 16
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1715.55
LogP ≤ 5	20.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazine;4,4-difluorocyclohexane-1-carboxamide;4,4-difluorocyclohexane-1-carboxylic acid;(4,4-difluorocyclohexyl)methanamine;N-[(4,4-difluorocyclohexyl)methyl]-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine;ethyl 4,4-difluorocyclohexane-1-carboxylate;ethyl 4-oxocyclohexane-1-carboxylate;2-methylpropyl carbonochloridate?

The IUPAC name of 6-chloro-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazine;4,4-difluorocyclohexane-1-carboxamide;4,4-difluorocyclohexane-1-carboxylic acid;(4,4-difluorocyclohexyl)methanamine;N-[(4,4-difluorocyclohexyl)methyl]-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine;ethyl 4,4-difluorocyclohexane-1-carboxylate;ethyl 4-oxocyclohexane-1-carboxylate;2-methylpropyl carbonochloridate (CID 157053096) is 6-chloro-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazine;4,4-difluorocyclohexane-1-carboxamide;4,4-difluorocyclohexane-1-carboxylic acid;(4,4-difluorocyclohexyl)methanamine;N-[(4,4-difluorocyclohexyl)methyl]-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine;ethyl 4,4-difluorocyclohexane-1-carboxylate;ethyl 4-oxocyclohexane-1-carboxylate;2-methylpropyl carbonochloridate.

What is the SMILES notation for 6-chloro-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazine;4,4-difluorocyclohexane-1-carboxamide;4,4-difluorocyclohexane-1-carboxylic acid;(4,4-difluorocyclohexyl)methanamine;N-[(4,4-difluorocyclohexyl)methyl]-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine;ethyl 4,4-difluorocyclohexane-1-carboxylate;ethyl 4-oxocyclohexane-1-carboxylate;2-methylpropyl carbonochloridate?

The canonical SMILES for 6-chloro-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazine;4,4-difluorocyclohexane-1-carboxamide;4,4-difluorocyclohexane-1-carboxylic acid;(4,4-difluorocyclohexyl)methanamine;N-[(4,4-difluorocyclohexyl)methyl]-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine;ethyl 4,4-difluorocyclohexane-1-carboxylate;ethyl 4-oxocyclohexane-1-carboxylate;2-methylpropyl carbonochloridate is CC(C)COC(=O)Cl.CCOC(=O)C1CCC(=O)CC1.CCOC(=O)C1CCC(F)(F)CC1.FC(F)(F)Oc1cccc(-c2cnc3ccc(Cl)nn23)c1.FC1(F)CCC(CNc2ccc3ncc(-c4cccc(OC(F)(F)F)c4)n3n2)CC1.NC(=O)C1CCC(F)(F)CC1.NCC1CCC(F)(F)CC1.O=C(O)C1CCC(F)(F)CC1.

What is the InChIKey of 6-chloro-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazine;4,4-difluorocyclohexane-1-carboxamide;4,4-difluorocyclohexane-1-carboxylic acid;(4,4-difluorocyclohexyl)methanamine;N-[(4,4-difluorocyclohexyl)methyl]-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine;ethyl 4,4-difluorocyclohexane-1-carboxylate;ethyl 4-oxocyclohexane-1-carboxylate;2-methylpropyl carbonochloridate?

The InChIKey is AALAHQPUJGVGCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F5N4O.C13H7ClF3N3O.C9H14F2O2.C9H14O3.C7H11F2NO.C7H13F2N.C7H10F2O2.C5H9ClO2/c21-19(22)8-6-13(7-9-19)11-26-17-4-5-18-27-12-16(29(18)28-17)14-2-1-3-15(10-14)30-20(23,24)25;14-11-4-5-12-18-7-10(20(12)19-11)8-2-1-3-9(6-8)21-13(15,16)17;1-2-13-8(12)7-3-5-9(10,11)6-4-7;1-2-12-9(11)7-3-5-8(10)6-4-7;8-7(9)3-1-5(2-4-7)6(10)11;8-7(9)3-1-6(5-10)2-4-7;8-7(9)3-1-5(2-4-7)6(10)11;1-4(2)3-8-5(6)7/h1-5,10,12-13H,6-9,11H2,(H,26,28);1-7H;7H,2-6H2,1H3;7H,2-6H2,1H3;5H,1-4H2,(H2,10,11);6H,1-5,10H2;5H,1-4H2,(H,10,11);4H,3H2,1-2H3.

What are the key properties of 6-chloro-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazine;4,4-difluorocyclohexane-1-carboxamide;4,4-difluorocyclohexane-1-carboxylic acid;(4,4-difluorocyclohexyl)methanamine;N-[(4,4-difluorocyclohexyl)methyl]-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine;ethyl 4,4-difluorocyclohexane-1-carboxylate;ethyl 4-oxocyclohexane-1-carboxylate;2-methylpropyl carbonochloridate?

6-chloro-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazine;4,4-difluorocyclohexane-1-carboxamide;4,4-difluorocyclohexane-1-carboxylic acid;(4,4-difluorocyclohexyl)methanamine;N-[(4,4-difluorocyclohexyl)methyl]-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine;ethyl 4,4-difluorocyclohexane-1-carboxylate;ethyl 4-oxocyclohexane-1-carboxylate;2-methylpropyl carbonochloridate has a molecular weight of 1715.55 g/mol, XLogP of 20.15, 16 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazine;4,4-difluorocyclohexane-1-carboxamide;4,4-difluorocyclohexane-1-carboxylic acid;(4,4-difluorocyclohexyl)methanamine;N-[(4,4-difluorocyclohexyl)methyl]-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine;ethyl 4,4-difluorocyclohexane-1-carboxylate;ethyl 4-oxocyclohexane-1-carboxylate;2-methylpropyl carbonochloridate is sourced from PubChem (CID 157053096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).