1-chloro-2,4-difluoro-3-methyl-5-propan-2-ylbenzene;2-chloro-3-fluoro-6-propan-2-ylpyridine;4-chloro-2-methyl-6-propan-2-ylpyridine;6-chloro-3-methyl-2-propan-2-ylpyridine;2-chloro-4-methyl-6-propan-2-yl-1,3,5-triazine;1,2-difluoro-3-methyl-5-propan-2-ylbenzene;2-ethoxy-6-propan-2-ylpyridine;methane;2-methyl-6-propan-2-ylpyrazine;4-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazole

C₈₁H₁₁₂Cl₅F₈N₁₁O — CID 158845768

About 1-chloro-2,4-difluoro-3-methyl-5-propan-2-ylbenzene;2-chloro-3-fluoro-6-propan-2-ylpyridine;4-chloro-2-methyl-6-propan-2-ylpyridine;6-chloro-3-methyl-2-propan-2-ylpyridine;2-chloro-4-methyl-6-propan-2-yl-1,3,5-triazine;1,2-difluoro-3-methyl-5-propan-2-ylbenzene;2-ethoxy-6-propan-2-ylpyridine;methane;2-methyl-6-propan-2-ylpyrazine;4-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazole

1-chloro-2,4-difluoro-3-methyl-5-propan-2-ylbenzene;2-chloro-3-fluoro-6-propan-2-ylpyridine;4-chloro-2-methyl-6-propan-2-ylpyridine;6-chloro-3-methyl-2-propan-2-ylpyridine;2-chloro-4-methyl-6-propan-2-yl-1,3,5-triazine;1,2-difluoro-3-methyl-5-propan-2-ylbenzene;2-ethoxy-6-propan-2-ylpyridine;methane;2-methyl-6-propan-2-ylpyrazine;4-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazole (PubChem CID 158845768) has the molecular formula C₈₁H₁₁₂Cl₅F₈N₁₁O and a molecular weight of 1585.11 g/mol. Its IUPAC name is 1-chloro-2,4-difluoro-3-methyl-5-propan-2-ylbenzene;2-chloro-3-fluoro-6-propan-2-ylpyridine;4-chloro-2-methyl-6-propan-2-ylpyridine;6-chloro-3-methyl-2-propan-2-ylpyridine;2-chloro-4-methyl-6-propan-2-yl-1,3,5-triazine;1,2-difluoro-3-methyl-5-propan-2-ylbenzene;2-ethoxy-6-propan-2-ylpyridine;methane;2-methyl-6-propan-2-ylpyrazine;4-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazole.

Molecular Properties

• Compound Name: 1-chloro-2,4-difluoro-3-methyl-5-propan-2-ylbenzene;2-chloro-3-fluoro-6-propan-2-ylpyridine;4-chloro-2-methyl-6-propan-2-ylpyridine;6-chloro-3-methyl-2-propan-2-ylpyridine;2-chloro-4-methyl-6-propan-2-yl-1,3,5-triazine;1,2-difluoro-3-methyl-5-propan-2-ylbenzene;2-ethoxy-6-propan-2-ylpyridine;methane;2-methyl-6-propan-2-ylpyrazine;4-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazole
• PubChem CID: 158845768
• Molecular Formula: C₈₁H₁₁₂Cl₅F₈N₁₁O
• Molecular Weight: 1585.11 g/mol
• Exact Mass: 1581.74
• IUPAC Name: 1-chloro-2,4-difluoro-3-methyl-5-propan-2-ylbenzene;2-chloro-3-fluoro-6-propan-2-ylpyridine;4-chloro-2-methyl-6-propan-2-ylpyridine;6-chloro-3-methyl-2-propan-2-ylpyridine;2-chloro-4-methyl-6-propan-2-yl-1,3,5-triazine;1,2-difluoro-3-methyl-5-propan-2-ylbenzene;2-ethoxy-6-propan-2-ylpyridine;methane;2-methyl-6-propan-2-ylpyrazine;4-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazole
• SMILES: C.C.CC(C)c1ccc(F)c(Cl)n1.CC(C)c1cnn(CC(F)(F)F)c1.CCOc1cccc(C(C)C)n1.Cc1c(F)c(Cl)cc(C(C)C)c1F.Cc1cc(C(C)C)cc(F)c1F.Cc1cc(Cl)cc(C(C)C)n1.Cc1ccc(Cl)nc1C(C)C.Cc1cncc(C(C)C)n1.Cc1nc(Cl)nc(C(C)C)n1
• InChI: InChI=1S/C10H11ClF2.C10H12F2.C10H15NO.2C9H12ClN.C8H9ClFN.C8H11F3N2.C8H12N2.C7H10ClN3.2CH4/c1-5(2)7-4-8(11)10(13)6(3)9(7)12;1-6(2)8-4-7(3)10(12)9(11)5-8;1-4-12-10-7-5-6-9(11-10)8(2)3;1-6(2)9-5-8(10)4-7(3)11-9;1-6(2)9-7(3)4-5-8(10)11-9;1-5(2)7-4-3-6(10)8(9)11-7;1-6(2)7-3-12-13(4-7)5-8(9,10)11;1-6(2)8-5-9-4-7(3)10-8;1-4(2)6-9-5(3)10-7(8)11-6;;/h4-5H,1-3H3;4-6H,1-3H3;5-8H,4H2,1-3H3;2*4-6H,1-3H3;3-5H,1-2H3;3-4,6H,5H2,1-2H3;4-6H,1-3H3;4H,1-3H3;2*1H4
• InChIKey: IYUQZFHBGCIMMZ-UHFFFAOYSA-N
• XLogP: 27.09
• TPSA: 143.06 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1585.11
LogP ≤ 5	27.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2,4-difluoro-3-methyl-5-propan-2-ylbenzene;2-chloro-3-fluoro-6-propan-2-ylpyridine;4-chloro-2-methyl-6-propan-2-ylpyridine;6-chloro-3-methyl-2-propan-2-ylpyridine;2-chloro-4-methyl-6-propan-2-yl-1,3,5-triazine;1,2-difluoro-3-methyl-5-propan-2-ylbenzene;2-ethoxy-6-propan-2-ylpyridine;methane;2-methyl-6-propan-2-ylpyrazine;4-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazole?

The IUPAC name of 1-chloro-2,4-difluoro-3-methyl-5-propan-2-ylbenzene;2-chloro-3-fluoro-6-propan-2-ylpyridine;4-chloro-2-methyl-6-propan-2-ylpyridine;6-chloro-3-methyl-2-propan-2-ylpyridine;2-chloro-4-methyl-6-propan-2-yl-1,3,5-triazine;1,2-difluoro-3-methyl-5-propan-2-ylbenzene;2-ethoxy-6-propan-2-ylpyridine;methane;2-methyl-6-propan-2-ylpyrazine;4-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazole (CID 158845768) is 1-chloro-2,4-difluoro-3-methyl-5-propan-2-ylbenzene;2-chloro-3-fluoro-6-propan-2-ylpyridine;4-chloro-2-methyl-6-propan-2-ylpyridine;6-chloro-3-methyl-2-propan-2-ylpyridine;2-chloro-4-methyl-6-propan-2-yl-1,3,5-triazine;1,2-difluoro-3-methyl-5-propan-2-ylbenzene;2-ethoxy-6-propan-2-ylpyridine;methane;2-methyl-6-propan-2-ylpyrazine;4-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazole.

What is the SMILES notation for 1-chloro-2,4-difluoro-3-methyl-5-propan-2-ylbenzene;2-chloro-3-fluoro-6-propan-2-ylpyridine;4-chloro-2-methyl-6-propan-2-ylpyridine;6-chloro-3-methyl-2-propan-2-ylpyridine;2-chloro-4-methyl-6-propan-2-yl-1,3,5-triazine;1,2-difluoro-3-methyl-5-propan-2-ylbenzene;2-ethoxy-6-propan-2-ylpyridine;methane;2-methyl-6-propan-2-ylpyrazine;4-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazole?

The canonical SMILES for 1-chloro-2,4-difluoro-3-methyl-5-propan-2-ylbenzene;2-chloro-3-fluoro-6-propan-2-ylpyridine;4-chloro-2-methyl-6-propan-2-ylpyridine;6-chloro-3-methyl-2-propan-2-ylpyridine;2-chloro-4-methyl-6-propan-2-yl-1,3,5-triazine;1,2-difluoro-3-methyl-5-propan-2-ylbenzene;2-ethoxy-6-propan-2-ylpyridine;methane;2-methyl-6-propan-2-ylpyrazine;4-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazole is C.C.CC(C)c1ccc(F)c(Cl)n1.CC(C)c1cnn(CC(F)(F)F)c1.CCOc1cccc(C(C)C)n1.Cc1c(F)c(Cl)cc(C(C)C)c1F.Cc1cc(C(C)C)cc(F)c1F.Cc1cc(Cl)cc(C(C)C)n1.Cc1ccc(Cl)nc1C(C)C.Cc1cncc(C(C)C)n1.Cc1nc(Cl)nc(C(C)C)n1.

What is the InChIKey of 1-chloro-2,4-difluoro-3-methyl-5-propan-2-ylbenzene;2-chloro-3-fluoro-6-propan-2-ylpyridine;4-chloro-2-methyl-6-propan-2-ylpyridine;6-chloro-3-methyl-2-propan-2-ylpyridine;2-chloro-4-methyl-6-propan-2-yl-1,3,5-triazine;1,2-difluoro-3-methyl-5-propan-2-ylbenzene;2-ethoxy-6-propan-2-ylpyridine;methane;2-methyl-6-propan-2-ylpyrazine;4-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazole?

The InChIKey is IYUQZFHBGCIMMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClF2.C10H12F2.C10H15NO.2C9H12ClN.C8H9ClFN.C8H11F3N2.C8H12N2.C7H10ClN3.2CH4/c1-5(2)7-4-8(11)10(13)6(3)9(7)12;1-6(2)8-4-7(3)10(12)9(11)5-8;1-4-12-10-7-5-6-9(11-10)8(2)3;1-6(2)9-5-8(10)4-7(3)11-9;1-6(2)9-7(3)4-5-8(10)11-9;1-5(2)7-4-3-6(10)8(9)11-7;1-6(2)7-3-12-13(4-7)5-8(9,10)11;1-6(2)8-5-9-4-7(3)10-8;1-4(2)6-9-5(3)10-7(8)11-6;;/h4-5H,1-3H3;4-6H,1-3H3;5-8H,4H2,1-3H3;2*4-6H,1-3H3;3-5H,1-2H3;3-4,6H,5H2,1-2H3;4-6H,1-3H3;4H,1-3H3;2*1H4.

What are the key properties of 1-chloro-2,4-difluoro-3-methyl-5-propan-2-ylbenzene;2-chloro-3-fluoro-6-propan-2-ylpyridine;4-chloro-2-methyl-6-propan-2-ylpyridine;6-chloro-3-methyl-2-propan-2-ylpyridine;2-chloro-4-methyl-6-propan-2-yl-1,3,5-triazine;1,2-difluoro-3-methyl-5-propan-2-ylbenzene;2-ethoxy-6-propan-2-ylpyridine;methane;2-methyl-6-propan-2-ylpyrazine;4-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazole?

1-chloro-2,4-difluoro-3-methyl-5-propan-2-ylbenzene;2-chloro-3-fluoro-6-propan-2-ylpyridine;4-chloro-2-methyl-6-propan-2-ylpyridine;6-chloro-3-methyl-2-propan-2-ylpyridine;2-chloro-4-methyl-6-propan-2-yl-1,3,5-triazine;1,2-difluoro-3-methyl-5-propan-2-ylbenzene;2-ethoxy-6-propan-2-ylpyridine;methane;2-methyl-6-propan-2-ylpyrazine;4-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazole has a molecular weight of 1585.11 g/mol, XLogP of 27.09, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-chloro-2,4-difluoro-3-methyl-5-propan-2-ylbenzene;2-chloro-3-fluoro-6-propan-2-ylpyridine;4-chloro-2-methyl-6-propan-2-ylpyridine;6-chloro-3-methyl-2-propan-2-ylpyridine;2-chloro-4-methyl-6-propan-2-yl-1,3,5-triazine;1,2-difluoro-3-methyl-5-propan-2-ylbenzene;2-ethoxy-6-propan-2-ylpyridine;methane;2-methyl-6-propan-2-ylpyrazine;4-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazole is sourced from PubChem (CID 158845768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158845768 — identifiers, structure, computed properties (public domain)

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