bis(2-chloro-1-fluoro-4-propan-2-ylbenzene);4-(5-chloro-4-fluoro-2-propan-2-ylphenyl)pyridazine;2-chloro-1-methoxy-4-propan-2-ylbenzene;2-chloro-1-(2-methylpropoxy)-4-propan-2-ylbenzene;bis(3-chloro-2-(2-methylpropoxy)-5-propan-2-ylpyridine);3-chloro-5-propan-2-yl-2-propan-2-yloxypyridine;3-chloro-5-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxy)pyridine;3-methyl-5-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxy)pyridine

C112H143Cl9F11N7O7 — CID 162047013

About bis(2-chloro-1-fluoro-4-propan-2-ylbenzene);4-(5-chloro-4-fluoro-2-propan-2-ylphenyl)pyridazine;2-chloro-1-methoxy-4-propan-2-ylbenzene;2-chloro-1-(2-methylpropoxy)-4-propan-2-ylbenzene;bis(3-chloro-2-(2-methylpropoxy)-5-propan-2-ylpyridine);3-chloro-5-propan-2-yl-2-propan-2-yloxypyridine;3-chloro-5-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxy)pyridine;3-methyl-5-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxy)pyridine

bis(2-chloro-1-fluoro-4-propan-2-ylbenzene);4-(5-chloro-4-fluoro-2-propan-2-ylphenyl)pyridazine;2-chloro-1-methoxy-4-propan-2-ylbenzene;2-chloro-1-(2-methylpropoxy)-4-propan-2-ylbenzene;bis(3-chloro-2-(2-methylpropoxy)-5-propan-2-ylpyridine);3-chloro-5-propan-2-yl-2-propan-2-yloxypyridine;3-chloro-5-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxy)pyridine;3-methyl-5-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxy)pyridine (PubChem CID 162047013) has the molecular formula C112H143Cl9F11N7O7 and a molecular weight of 2227.47 g/mol. Its IUPAC name is bis(2-chloro-1-fluoro-4-propan-2-ylbenzene);4-(5-chloro-4-fluoro-2-propan-2-ylphenyl)pyridazine;2-chloro-1-methoxy-4-propan-2-ylbenzene;2-chloro-1-(2-methylpropoxy)-4-propan-2-ylbenzene;bis(3-chloro-2-(2-methylpropoxy)-5-propan-2-ylpyridine);3-chloro-5-propan-2-yl-2-propan-2-yloxypyridine;3-chloro-5-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxy)pyridine;3-methyl-5-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxy)pyridine.

Molecular Properties

• Compound Name: bis(2-chloro-1-fluoro-4-propan-2-ylbenzene);4-(5-chloro-4-fluoro-2-propan-2-ylphenyl)pyridazine;2-chloro-1-methoxy-4-propan-2-ylbenzene;2-chloro-1-(2-methylpropoxy)-4-propan-2-ylbenzene;bis(3-chloro-2-(2-methylpropoxy)-5-propan-2-ylpyridine);3-chloro-5-propan-2-yl-2-propan-2-yloxypyridine;3-chloro-5-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxy)pyridine;3-methyl-5-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxy)pyridine
• PubChem CID: 162047013
• Molecular Formula: C112H143Cl9F11N7O7
• Molecular Weight: 2227.47 g/mol
• Exact Mass: 2221.81
• IUPAC Name: bis(2-chloro-1-fluoro-4-propan-2-ylbenzene);4-(5-chloro-4-fluoro-2-propan-2-ylphenyl)pyridazine;2-chloro-1-methoxy-4-propan-2-ylbenzene;2-chloro-1-(2-methylpropoxy)-4-propan-2-ylbenzene;bis(3-chloro-2-(2-methylpropoxy)-5-propan-2-ylpyridine);3-chloro-5-propan-2-yl-2-propan-2-yloxypyridine;3-chloro-5-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxy)pyridine;3-methyl-5-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxy)pyridine
• SMILES: CC(C)COc1ccc(C(C)C)cc1Cl.CC(C)COc1ncc(C(C)C)cc1Cl.CC(C)COc1ncc(C(C)C)cc1Cl.CC(C)Oc1ncc(C(C)C)cc1Cl.CC(C)c1cc(F)c(Cl)cc1-c1ccnnc1.CC(C)c1ccc(F)c(Cl)c1.CC(C)c1ccc(F)c(Cl)c1.CC(C)c1cnc(OCC(F)(F)C(F)F)c(Cl)c1.COc1ccc(C(C)C)cc1Cl.Cc1cc(C(C)C)cnc1OCC(F)(F)C(F)F
• InChI: InChI=1S/C13H12ClFN2.C13H19ClO.2C12H18ClNO.C12H15F4NO.C11H12ClF4NO.C11H16ClNO.C10H13ClO.2C9H10ClF/c1-8(2)10-6-13(15)12(14)5-11(10)9-3-4-16-17-7-9;1-9(2)8-15-13-6-5-11(10(3)4)7-12(13)14;2*1-8(2)7-15-12-11(13)5-10(6-14-12)9(3)4;1-7(2)9-4-8(3)10(17-5-9)18-6-12(15,16)11(13)14;1-6(2)7-3-8(12)9(17-4-7)18-5-11(15,16)10(13)14;1-7(2)9-5-10(12)11(13-6-9)14-8(3)4;1-7(2)8-4-5-10(12-3)9(11)6-8;2*1-6(2)7-3-4-9(11)8(10)5-7/h3-8H,1-2H3;5-7,9-10H,8H2,1-4H3;2*5-6,8-9H,7H2,1-4H3;4-5,7,11H,6H2,1-3H3;3-4,6,10H,5H2,1-2H3;5-8H,1-4H3;4-7H,1-3H3;2*3-6H,1-2H3
• InChIKey: YYAGBTOSNGTCDH-UHFFFAOYSA-N
• XLogP: 38.60
• TPSA: 154.84 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 31
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2227.47
LogP ≤ 5	38.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(2-chloro-1-fluoro-4-propan-2-ylbenzene);4-(5-chloro-4-fluoro-2-propan-2-ylphenyl)pyridazine;2-chloro-1-methoxy-4-propan-2-ylbenzene;2-chloro-1-(2-methylpropoxy)-4-propan-2-ylbenzene;bis(3-chloro-2-(2-methylpropoxy)-5-propan-2-ylpyridine);3-chloro-5-propan-2-yl-2-propan-2-yloxypyridine;3-chloro-5-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxy)pyridine;3-methyl-5-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxy)pyridine?

The IUPAC name of bis(2-chloro-1-fluoro-4-propan-2-ylbenzene);4-(5-chloro-4-fluoro-2-propan-2-ylphenyl)pyridazine;2-chloro-1-methoxy-4-propan-2-ylbenzene;2-chloro-1-(2-methylpropoxy)-4-propan-2-ylbenzene;bis(3-chloro-2-(2-methylpropoxy)-5-propan-2-ylpyridine);3-chloro-5-propan-2-yl-2-propan-2-yloxypyridine;3-chloro-5-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxy)pyridine;3-methyl-5-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxy)pyridine (CID 162047013) is bis(2-chloro-1-fluoro-4-propan-2-ylbenzene);4-(5-chloro-4-fluoro-2-propan-2-ylphenyl)pyridazine;2-chloro-1-methoxy-4-propan-2-ylbenzene;2-chloro-1-(2-methylpropoxy)-4-propan-2-ylbenzene;bis(3-chloro-2-(2-methylpropoxy)-5-propan-2-ylpyridine);3-chloro-5-propan-2-yl-2-propan-2-yloxypyridine;3-chloro-5-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxy)pyridine;3-methyl-5-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxy)pyridine.

What is the SMILES notation for bis(2-chloro-1-fluoro-4-propan-2-ylbenzene);4-(5-chloro-4-fluoro-2-propan-2-ylphenyl)pyridazine;2-chloro-1-methoxy-4-propan-2-ylbenzene;2-chloro-1-(2-methylpropoxy)-4-propan-2-ylbenzene;bis(3-chloro-2-(2-methylpropoxy)-5-propan-2-ylpyridine);3-chloro-5-propan-2-yl-2-propan-2-yloxypyridine;3-chloro-5-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxy)pyridine;3-methyl-5-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxy)pyridine?

The canonical SMILES for bis(2-chloro-1-fluoro-4-propan-2-ylbenzene);4-(5-chloro-4-fluoro-2-propan-2-ylphenyl)pyridazine;2-chloro-1-methoxy-4-propan-2-ylbenzene;2-chloro-1-(2-methylpropoxy)-4-propan-2-ylbenzene;bis(3-chloro-2-(2-methylpropoxy)-5-propan-2-ylpyridine);3-chloro-5-propan-2-yl-2-propan-2-yloxypyridine;3-chloro-5-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxy)pyridine;3-methyl-5-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxy)pyridine is CC(C)COc1ccc(C(C)C)cc1Cl.CC(C)COc1ncc(C(C)C)cc1Cl.CC(C)COc1ncc(C(C)C)cc1Cl.CC(C)Oc1ncc(C(C)C)cc1Cl.CC(C)c1cc(F)c(Cl)cc1-c1ccnnc1.CC(C)c1ccc(F)c(Cl)c1.CC(C)c1ccc(F)c(Cl)c1.CC(C)c1cnc(OCC(F)(F)C(F)F)c(Cl)c1.COc1ccc(C(C)C)cc1Cl.Cc1cc(C(C)C)cnc1OCC(F)(F)C(F)F.

What is the InChIKey of bis(2-chloro-1-fluoro-4-propan-2-ylbenzene);4-(5-chloro-4-fluoro-2-propan-2-ylphenyl)pyridazine;2-chloro-1-methoxy-4-propan-2-ylbenzene;2-chloro-1-(2-methylpropoxy)-4-propan-2-ylbenzene;bis(3-chloro-2-(2-methylpropoxy)-5-propan-2-ylpyridine);3-chloro-5-propan-2-yl-2-propan-2-yloxypyridine;3-chloro-5-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxy)pyridine;3-methyl-5-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxy)pyridine?

The InChIKey is YYAGBTOSNGTCDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClFN2.C13H19ClO.2C12H18ClNO.C12H15F4NO.C11H12ClF4NO.C11H16ClNO.C10H13ClO.2C9H10ClF/c1-8(2)10-6-13(15)12(14)5-11(10)9-3-4-16-17-7-9;1-9(2)8-15-13-6-5-11(10(3)4)7-12(13)14;2*1-8(2)7-15-12-11(13)5-10(6-14-12)9(3)4;1-7(2)9-4-8(3)10(17-5-9)18-6-12(15,16)11(13)14;1-6(2)7-3-8(12)9(17-4-7)18-5-11(15,16)10(13)14;1-7(2)9-5-10(12)11(13-6-9)14-8(3)4;1-7(2)8-4-5-10(12-3)9(11)6-8;2*1-6(2)7-3-4-9(11)8(10)5-7/h3-8H,1-2H3;5-7,9-10H,8H2,1-4H3;2*5-6,8-9H,7H2,1-4H3;4-5,7,11H,6H2,1-3H3;3-4,6,10H,5H2,1-2H3;5-8H,1-4H3;4-7H,1-3H3;2*3-6H,1-2H3.

What are the key properties of bis(2-chloro-1-fluoro-4-propan-2-ylbenzene);4-(5-chloro-4-fluoro-2-propan-2-ylphenyl)pyridazine;2-chloro-1-methoxy-4-propan-2-ylbenzene;2-chloro-1-(2-methylpropoxy)-4-propan-2-ylbenzene;bis(3-chloro-2-(2-methylpropoxy)-5-propan-2-ylpyridine);3-chloro-5-propan-2-yl-2-propan-2-yloxypyridine;3-chloro-5-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxy)pyridine;3-methyl-5-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxy)pyridine?

bis(2-chloro-1-fluoro-4-propan-2-ylbenzene);4-(5-chloro-4-fluoro-2-propan-2-ylphenyl)pyridazine;2-chloro-1-methoxy-4-propan-2-ylbenzene;2-chloro-1-(2-methylpropoxy)-4-propan-2-ylbenzene;bis(3-chloro-2-(2-methylpropoxy)-5-propan-2-ylpyridine);3-chloro-5-propan-2-yl-2-propan-2-yloxypyridine;3-chloro-5-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxy)pyridine;3-methyl-5-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxy)pyridine has a molecular weight of 2227.47 g/mol, XLogP of 38.60, 31 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-chloro-1-fluoro-4-propan-2-ylbenzene);4-(5-chloro-4-fluoro-2-propan-2-ylphenyl)pyridazine;2-chloro-1-methoxy-4-propan-2-ylbenzene;2-chloro-1-(2-methylpropoxy)-4-propan-2-ylbenzene;bis(3-chloro-2-(2-methylpropoxy)-5-propan-2-ylpyridine);3-chloro-5-propan-2-yl-2-propan-2-yloxypyridine;3-chloro-5-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxy)pyridine;3-methyl-5-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxy)pyridine is sourced from PubChem (CID 162047013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).