1-bromo-3-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;1-cyclopropyl-5-propan-2-ylpyridin-2-one;2,4-dimethyl-5-propan-2-ylpyridine;1-fluoro-3-propan-2-ylbenzene;2-methyl-1-oxido-5-propan-2-ylpyridin-1-ium;1-methyl-4-propan-2-ylnaphthalene;2-methyl-5-propan-2-ylpyrazine;2-methyl-5-propan-2-ylpyridine;2-methyl-5-propan-2-ylpyridin-3-ol;1-methyl-5-propan-2-ylpyridin-2-one;2-methyl-5-propan-2-yl-1H-pyridin-4-one;6-methyl-3-propan-2-yl-1H-pyridin-2-one;5-propan-2-yl-1H-indole;1-propan-2-ylnaphthalene;5-propan-2-yl-1H-pyridin-2-one;2-propan-2-yl-5-(trifluoromethyl)pyrazine;5-propan-2-yl-2-(trifluoromethyl)pyridine;5-propan-2-yl-1-(trifluoromethyl)pyridin-2-one

C182H236BrClF10N16O8 — CID 162171087

About 1-bromo-3-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;1-cyclopropyl-5-propan-2-ylpyridin-2-one;2,4-dimethyl-5-propan-2-ylpyridine;1-fluoro-3-propan-2-ylbenzene;2-methyl-1-oxido-5-propan-2-ylpyridin-1-ium;1-methyl-4-propan-2-ylnaphthalene;2-methyl-5-propan-2-ylpyrazine;2-methyl-5-propan-2-ylpyridine;2-methyl-5-propan-2-ylpyridin-3-ol;1-methyl-5-propan-2-ylpyridin-2-one;2-methyl-5-propan-2-yl-1H-pyridin-4-one;6-methyl-3-propan-2-yl-1H-pyridin-2-one;5-propan-2-yl-1H-indole;1-propan-2-ylnaphthalene;5-propan-2-yl-1H-pyridin-2-one;2-propan-2-yl-5-(trifluoromethyl)pyrazine;5-propan-2-yl-2-(trifluoromethyl)pyridine;5-propan-2-yl-1-(trifluoromethyl)pyridin-2-one

1-bromo-3-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;1-cyclopropyl-5-propan-2-ylpyridin-2-one;2,4-dimethyl-5-propan-2-ylpyridine;1-fluoro-3-propan-2-ylbenzene;2-methyl-1-oxido-5-propan-2-ylpyridin-1-ium;1-methyl-4-propan-2-ylnaphthalene;2-methyl-5-propan-2-ylpyrazine;2-methyl-5-propan-2-ylpyridine;2-methyl-5-propan-2-ylpyridin-3-ol;1-methyl-5-propan-2-ylpyridin-2-one;2-methyl-5-propan-2-yl-1H-pyridin-4-one;6-methyl-3-propan-2-yl-1H-pyridin-2-one;5-propan-2-yl-1H-indole;1-propan-2-ylnaphthalene;5-propan-2-yl-1H-pyridin-2-one;2-propan-2-yl-5-(trifluoromethyl)pyrazine;5-propan-2-yl-2-(trifluoromethyl)pyridine;5-propan-2-yl-1-(trifluoromethyl)pyridin-2-one (PubChem CID 162171087) has the molecular formula C182H236BrClF10N16O8 and a molecular weight of 3081.33 g/mol. Its IUPAC name is 1-bromo-3-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;1-cyclopropyl-5-propan-2-ylpyridin-2-one;2,4-dimethyl-5-propan-2-ylpyridine;1-fluoro-3-propan-2-ylbenzene;2-methyl-1-oxido-5-propan-2-ylpyridin-1-ium;1-methyl-4-propan-2-ylnaphthalene;2-methyl-5-propan-2-ylpyrazine;2-methyl-5-propan-2-ylpyridine;2-methyl-5-propan-2-ylpyridin-3-ol;1-methyl-5-propan-2-ylpyridin-2-one;2-methyl-5-propan-2-yl-1H-pyridin-4-one;6-methyl-3-propan-2-yl-1H-pyridin-2-one;5-propan-2-yl-1H-indole;1-propan-2-ylnaphthalene;5-propan-2-yl-1H-pyridin-2-one;2-propan-2-yl-5-(trifluoromethyl)pyrazine;5-propan-2-yl-2-(trifluoromethyl)pyridine;5-propan-2-yl-1-(trifluoromethyl)pyridin-2-one.

Molecular Properties

• Compound Name: 1-bromo-3-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;1-cyclopropyl-5-propan-2-ylpyridin-2-one;2,4-dimethyl-5-propan-2-ylpyridine;1-fluoro-3-propan-2-ylbenzene;2-methyl-1-oxido-5-propan-2-ylpyridin-1-ium;1-methyl-4-propan-2-ylnaphthalene;2-methyl-5-propan-2-ylpyrazine;2-methyl-5-propan-2-ylpyridine;2-methyl-5-propan-2-ylpyridin-3-ol;1-methyl-5-propan-2-ylpyridin-2-one;2-methyl-5-propan-2-yl-1H-pyridin-4-one;6-methyl-3-propan-2-yl-1H-pyridin-2-one;5-propan-2-yl-1H-indole;1-propan-2-ylnaphthalene;5-propan-2-yl-1H-pyridin-2-one;2-propan-2-yl-5-(trifluoromethyl)pyrazine;5-propan-2-yl-2-(trifluoromethyl)pyridine;5-propan-2-yl-1-(trifluoromethyl)pyridin-2-one
• PubChem CID: 162171087
• Molecular Formula: C182H236BrClF10N16O8
• Molecular Weight: 3081.33 g/mol
• Exact Mass: 3077.73
• IUPAC Name: 1-bromo-3-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;1-cyclopropyl-5-propan-2-ylpyridin-2-one;2,4-dimethyl-5-propan-2-ylpyridine;1-fluoro-3-propan-2-ylbenzene;2-methyl-1-oxido-5-propan-2-ylpyridin-1-ium;1-methyl-4-propan-2-ylnaphthalene;2-methyl-5-propan-2-ylpyrazine;2-methyl-5-propan-2-ylpyridine;2-methyl-5-propan-2-ylpyridin-3-ol;1-methyl-5-propan-2-ylpyridin-2-one;2-methyl-5-propan-2-yl-1H-pyridin-4-one;6-methyl-3-propan-2-yl-1H-pyridin-2-one;5-propan-2-yl-1H-indole;1-propan-2-ylnaphthalene;5-propan-2-yl-1H-pyridin-2-one;2-propan-2-yl-5-(trifluoromethyl)pyrazine;5-propan-2-yl-2-(trifluoromethyl)pyridine;5-propan-2-yl-1-(trifluoromethyl)pyridin-2-one
• SMILES: CC(C)c1ccc(=O)[nH]c1.CC(C)c1ccc(=O)n(C(F)(F)F)c1.CC(C)c1ccc(=O)n(C)c1.CC(C)c1ccc(=O)n(C2CC2)c1.CC(C)c1ccc(C(F)(F)F)nc1.CC(C)c1ccc2[nH]ccc2c1.CC(C)c1cccc(Br)c1.CC(C)c1cccc(Cl)c1.CC(C)c1cccc(F)c1.CC(C)c1cccc2ccccc12.CC(C)c1cnc(C(F)(F)F)cn1.Cc1cc(=O)c(C(C)C)c[nH]1.Cc1cc(C)c(C(C)C)cn1.Cc1ccc(C(C)C)c(=O)[nH]1.Cc1ccc(C(C)C)c2ccccc12.Cc1ccc(C(C)C)c[n+]1[O-].Cc1ccc(C(C)C)cn1.Cc1cnc(C(C)C)cn1.Cc1ncc(C(C)C)cc1O
• InChI: InChI=1S/C14H16.C13H14.C11H15NO.C11H13N.C10H15N.C9H11Br.C9H11Cl.C9H10F3NO.C9H10F3N.C9H11F.5C9H13NO.C9H13N.C8H9F3N2.C8H12N2.C8H11NO/c1-10(2)12-9-8-11(3)13-6-4-5-7-14(12)13;1-10(2)12-9-5-7-11-6-3-4-8-13(11)12;1-8(2)9-3-6-11(13)12(7-9)10-4-5-10;1-8(2)9-3-4-11-10(7-9)5-6-12-11;1-7(2)10-6-11-9(4)5-8(10)3;2*1-7(2)8-4-3-5-9(10)6-8;1-6(2)7-3-4-8(14)13(5-7)9(10,11)12;1-6(2)7-3-4-8(13-5-7)9(10,11)12;1-7(2)8-4-3-5-9(10)6-8;1-6(2)8-4-9(11)7(3)10-5-8;1-6(2)8-5-10-7(3)4-9(8)11;1-7(2)8-4-5-9(11)10(3)6-8;1-7(2)9-5-4-8(3)10(11)6-9;1-6(2)8-5-4-7(3)10-9(8)11;1-7(2)9-5-4-8(3)10-6-9;1-5(2)6-3-13-7(4-12-6)8(9,10)11;1-6(2)8-5-9-7(3)4-10-8;1-6(2)7-3-4-8(10)9-5-7/h4-10H,1-3H3;3-10H,1-2H3;3,6-8,10H,4-5H2,1-2H3;3-8,12H,1-2H3;5-7H,1-4H3;2*3-7H,1-2H3;3-6H,1-2H3;3-6H,1-2H3;3-7H,1-2H3;4-6,11H,1-3H3;4-6H,1-3H3,(H,10,11);2*4-7H,1-3H3;4-6H,1-3H3,(H,10,11);4-7H,1-3H3;3-5H,1-2H3;4-6H,1-3H3;3-6H,1-2H3,(H,9,10)
• InChIKey: ZNUJUHFMILGSMV-UHFFFAOYSA-N
• XLogP: 49.94
• TPSA: 330.66 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 20
• Heavy Atoms: 218
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3081.33
LogP ≤ 5	49.94
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;1-cyclopropyl-5-propan-2-ylpyridin-2-one;2,4-dimethyl-5-propan-2-ylpyridine;1-fluoro-3-propan-2-ylbenzene;2-methyl-1-oxido-5-propan-2-ylpyridin-1-ium;1-methyl-4-propan-2-ylnaphthalene;2-methyl-5-propan-2-ylpyrazine;2-methyl-5-propan-2-ylpyridine;2-methyl-5-propan-2-ylpyridin-3-ol;1-methyl-5-propan-2-ylpyridin-2-one;2-methyl-5-propan-2-yl-1H-pyridin-4-one;6-methyl-3-propan-2-yl-1H-pyridin-2-one;5-propan-2-yl-1H-indole;1-propan-2-ylnaphthalene;5-propan-2-yl-1H-pyridin-2-one;2-propan-2-yl-5-(trifluoromethyl)pyrazine;5-propan-2-yl-2-(trifluoromethyl)pyridine;5-propan-2-yl-1-(trifluoromethyl)pyridin-2-one?

The IUPAC name of 1-bromo-3-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;1-cyclopropyl-5-propan-2-ylpyridin-2-one;2,4-dimethyl-5-propan-2-ylpyridine;1-fluoro-3-propan-2-ylbenzene;2-methyl-1-oxido-5-propan-2-ylpyridin-1-ium;1-methyl-4-propan-2-ylnaphthalene;2-methyl-5-propan-2-ylpyrazine;2-methyl-5-propan-2-ylpyridine;2-methyl-5-propan-2-ylpyridin-3-ol;1-methyl-5-propan-2-ylpyridin-2-one;2-methyl-5-propan-2-yl-1H-pyridin-4-one;6-methyl-3-propan-2-yl-1H-pyridin-2-one;5-propan-2-yl-1H-indole;1-propan-2-ylnaphthalene;5-propan-2-yl-1H-pyridin-2-one;2-propan-2-yl-5-(trifluoromethyl)pyrazine;5-propan-2-yl-2-(trifluoromethyl)pyridine;5-propan-2-yl-1-(trifluoromethyl)pyridin-2-one (CID 162171087) is 1-bromo-3-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;1-cyclopropyl-5-propan-2-ylpyridin-2-one;2,4-dimethyl-5-propan-2-ylpyridine;1-fluoro-3-propan-2-ylbenzene;2-methyl-1-oxido-5-propan-2-ylpyridin-1-ium;1-methyl-4-propan-2-ylnaphthalene;2-methyl-5-propan-2-ylpyrazine;2-methyl-5-propan-2-ylpyridine;2-methyl-5-propan-2-ylpyridin-3-ol;1-methyl-5-propan-2-ylpyridin-2-one;2-methyl-5-propan-2-yl-1H-pyridin-4-one;6-methyl-3-propan-2-yl-1H-pyridin-2-one;5-propan-2-yl-1H-indole;1-propan-2-ylnaphthalene;5-propan-2-yl-1H-pyridin-2-one;2-propan-2-yl-5-(trifluoromethyl)pyrazine;5-propan-2-yl-2-(trifluoromethyl)pyridine;5-propan-2-yl-1-(trifluoromethyl)pyridin-2-one.

What is the SMILES notation for 1-bromo-3-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;1-cyclopropyl-5-propan-2-ylpyridin-2-one;2,4-dimethyl-5-propan-2-ylpyridine;1-fluoro-3-propan-2-ylbenzene;2-methyl-1-oxido-5-propan-2-ylpyridin-1-ium;1-methyl-4-propan-2-ylnaphthalene;2-methyl-5-propan-2-ylpyrazine;2-methyl-5-propan-2-ylpyridine;2-methyl-5-propan-2-ylpyridin-3-ol;1-methyl-5-propan-2-ylpyridin-2-one;2-methyl-5-propan-2-yl-1H-pyridin-4-one;6-methyl-3-propan-2-yl-1H-pyridin-2-one;5-propan-2-yl-1H-indole;1-propan-2-ylnaphthalene;5-propan-2-yl-1H-pyridin-2-one;2-propan-2-yl-5-(trifluoromethyl)pyrazine;5-propan-2-yl-2-(trifluoromethyl)pyridine;5-propan-2-yl-1-(trifluoromethyl)pyridin-2-one?

The canonical SMILES for 1-bromo-3-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;1-cyclopropyl-5-propan-2-ylpyridin-2-one;2,4-dimethyl-5-propan-2-ylpyridine;1-fluoro-3-propan-2-ylbenzene;2-methyl-1-oxido-5-propan-2-ylpyridin-1-ium;1-methyl-4-propan-2-ylnaphthalene;2-methyl-5-propan-2-ylpyrazine;2-methyl-5-propan-2-ylpyridine;2-methyl-5-propan-2-ylpyridin-3-ol;1-methyl-5-propan-2-ylpyridin-2-one;2-methyl-5-propan-2-yl-1H-pyridin-4-one;6-methyl-3-propan-2-yl-1H-pyridin-2-one;5-propan-2-yl-1H-indole;1-propan-2-ylnaphthalene;5-propan-2-yl-1H-pyridin-2-one;2-propan-2-yl-5-(trifluoromethyl)pyrazine;5-propan-2-yl-2-(trifluoromethyl)pyridine;5-propan-2-yl-1-(trifluoromethyl)pyridin-2-one is CC(C)c1ccc(=O)[nH]c1.CC(C)c1ccc(=O)n(C(F)(F)F)c1.CC(C)c1ccc(=O)n(C)c1.CC(C)c1ccc(=O)n(C2CC2)c1.CC(C)c1ccc(C(F)(F)F)nc1.CC(C)c1ccc2[nH]ccc2c1.CC(C)c1cccc(Br)c1.CC(C)c1cccc(Cl)c1.CC(C)c1cccc(F)c1.CC(C)c1cccc2ccccc12.CC(C)c1cnc(C(F)(F)F)cn1.Cc1cc(=O)c(C(C)C)c[nH]1.Cc1cc(C)c(C(C)C)cn1.Cc1ccc(C(C)C)c(=O)[nH]1.Cc1ccc(C(C)C)c2ccccc12.Cc1ccc(C(C)C)c[n+]1[O-].Cc1ccc(C(C)C)cn1.Cc1cnc(C(C)C)cn1.Cc1ncc(C(C)C)cc1O.

What is the InChIKey of 1-bromo-3-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;1-cyclopropyl-5-propan-2-ylpyridin-2-one;2,4-dimethyl-5-propan-2-ylpyridine;1-fluoro-3-propan-2-ylbenzene;2-methyl-1-oxido-5-propan-2-ylpyridin-1-ium;1-methyl-4-propan-2-ylnaphthalene;2-methyl-5-propan-2-ylpyrazine;2-methyl-5-propan-2-ylpyridine;2-methyl-5-propan-2-ylpyridin-3-ol;1-methyl-5-propan-2-ylpyridin-2-one;2-methyl-5-propan-2-yl-1H-pyridin-4-one;6-methyl-3-propan-2-yl-1H-pyridin-2-one;5-propan-2-yl-1H-indole;1-propan-2-ylnaphthalene;5-propan-2-yl-1H-pyridin-2-one;2-propan-2-yl-5-(trifluoromethyl)pyrazine;5-propan-2-yl-2-(trifluoromethyl)pyridine;5-propan-2-yl-1-(trifluoromethyl)pyridin-2-one?

The InChIKey is ZNUJUHFMILGSMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16.C13H14.C11H15NO.C11H13N.C10H15N.C9H11Br.C9H11Cl.C9H10F3NO.C9H10F3N.C9H11F.5C9H13NO.C9H13N.C8H9F3N2.C8H12N2.C8H11NO/c1-10(2)12-9-8-11(3)13-6-4-5-7-14(12)13;1-10(2)12-9-5-7-11-6-3-4-8-13(11)12;1-8(2)9-3-6-11(13)12(7-9)10-4-5-10;1-8(2)9-3-4-11-10(7-9)5-6-12-11;1-7(2)10-6-11-9(4)5-8(10)3;2*1-7(2)8-4-3-5-9(10)6-8;1-6(2)7-3-4-8(14)13(5-7)9(10,11)12;1-6(2)7-3-4-8(13-5-7)9(10,11)12;1-7(2)8-4-3-5-9(10)6-8;1-6(2)8-4-9(11)7(3)10-5-8;1-6(2)8-5-10-7(3)4-9(8)11;1-7(2)8-4-5-9(11)10(3)6-8;1-7(2)9-5-4-8(3)10(11)6-9;1-6(2)8-5-4-7(3)10-9(8)11;1-7(2)9-5-4-8(3)10-6-9;1-5(2)6-3-13-7(4-12-6)8(9,10)11;1-6(2)8-5-9-7(3)4-10-8;1-6(2)7-3-4-8(10)9-5-7/h4-10H,1-3H3;3-10H,1-2H3;3,6-8,10H,4-5H2,1-2H3;3-8,12H,1-2H3;5-7H,1-4H3;2*3-7H,1-2H3;3-6H,1-2H3;3-6H,1-2H3;3-7H,1-2H3;4-6,11H,1-3H3;4-6H,1-3H3,(H,10,11);2*4-7H,1-3H3;4-6H,1-3H3,(H,10,11);4-7H,1-3H3;3-5H,1-2H3;4-6H,1-3H3;3-6H,1-2H3,(H,9,10).

What are the key properties of 1-bromo-3-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;1-cyclopropyl-5-propan-2-ylpyridin-2-one;2,4-dimethyl-5-propan-2-ylpyridine;1-fluoro-3-propan-2-ylbenzene;2-methyl-1-oxido-5-propan-2-ylpyridin-1-ium;1-methyl-4-propan-2-ylnaphthalene;2-methyl-5-propan-2-ylpyrazine;2-methyl-5-propan-2-ylpyridine;2-methyl-5-propan-2-ylpyridin-3-ol;1-methyl-5-propan-2-ylpyridin-2-one;2-methyl-5-propan-2-yl-1H-pyridin-4-one;6-methyl-3-propan-2-yl-1H-pyridin-2-one;5-propan-2-yl-1H-indole;1-propan-2-ylnaphthalene;5-propan-2-yl-1H-pyridin-2-one;2-propan-2-yl-5-(trifluoromethyl)pyrazine;5-propan-2-yl-2-(trifluoromethyl)pyridine;5-propan-2-yl-1-(trifluoromethyl)pyridin-2-one?

1-bromo-3-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;1-cyclopropyl-5-propan-2-ylpyridin-2-one;2,4-dimethyl-5-propan-2-ylpyridine;1-fluoro-3-propan-2-ylbenzene;2-methyl-1-oxido-5-propan-2-ylpyridin-1-ium;1-methyl-4-propan-2-ylnaphthalene;2-methyl-5-propan-2-ylpyrazine;2-methyl-5-propan-2-ylpyridine;2-methyl-5-propan-2-ylpyridin-3-ol;1-methyl-5-propan-2-ylpyridin-2-one;2-methyl-5-propan-2-yl-1H-pyridin-4-one;6-methyl-3-propan-2-yl-1H-pyridin-2-one;5-propan-2-yl-1H-indole;1-propan-2-ylnaphthalene;5-propan-2-yl-1H-pyridin-2-one;2-propan-2-yl-5-(trifluoromethyl)pyrazine;5-propan-2-yl-2-(trifluoromethyl)pyridine;5-propan-2-yl-1-(trifluoromethyl)pyridin-2-one has a molecular weight of 3081.33 g/mol, XLogP of 49.94, 20 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 1-bromo-3-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;1-cyclopropyl-5-propan-2-ylpyridin-2-one;2,4-dimethyl-5-propan-2-ylpyridine;1-fluoro-3-propan-2-ylbenzene;2-methyl-1-oxido-5-propan-2-ylpyridin-1-ium;1-methyl-4-propan-2-ylnaphthalene;2-methyl-5-propan-2-ylpyrazine;2-methyl-5-propan-2-ylpyridine;2-methyl-5-propan-2-ylpyridin-3-ol;1-methyl-5-propan-2-ylpyridin-2-one;2-methyl-5-propan-2-yl-1H-pyridin-4-one;6-methyl-3-propan-2-yl-1H-pyridin-2-one;5-propan-2-yl-1H-indole;1-propan-2-ylnaphthalene;5-propan-2-yl-1H-pyridin-2-one;2-propan-2-yl-5-(trifluoromethyl)pyrazine;5-propan-2-yl-2-(trifluoromethyl)pyridine;5-propan-2-yl-1-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 162171087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).