1-bromo-3-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;cumene;1-cyclopropyl-5-propan-2-ylpyridin-2-one;2,4-dimethyl-5-propan-2-ylpyridine;1,2-dimethyl-5-propan-2-ylpyridin-1-ium;1-fluoro-3-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);1-methyl-4-propan-2-ylnaphthalene;2-methyl-5-propan-2-ylphenol;5-methyl-2-propan-2-ylphenol;2-methyl-5-propan-2-ylpyrazine;bis(1-methyl-5-propan-2-ylpyridin-2-one);6-methyl-3-propan-2-yl-1H-pyridin-2-one;2-methyl-5-propan-2-ylpyrimidine;4-propan-2-ylcyclohexa-2,4-dien-1-one;5-propan-2-yl-1H-indole;1-propan-2-ylnaphthalene;5-propan-2-yl-2-(trifluoromethyl)pyridine;5-propan-2-yl-2-(trifluoromethyl)pyrimidine

C₂₁₄H₂₈₄BrClF₇N₁₄O₇+ — CID 158600059

About 1-bromo-3-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;cumene;1-cyclopropyl-5-propan-2-ylpyridin-2-one;2,4-dimethyl-5-propan-2-ylpyridine;1,2-dimethyl-5-propan-2-ylpyridin-1-ium;1-fluoro-3-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);1-methyl-4-propan-2-ylnaphthalene;2-methyl-5-propan-2-ylphenol;5-methyl-2-propan-2-ylphenol;2-methyl-5-propan-2-ylpyrazine;bis(1-methyl-5-propan-2-ylpyridin-2-one);6-methyl-3-propan-2-yl-1H-pyridin-2-one;2-methyl-5-propan-2-ylpyrimidine;4-propan-2-ylcyclohexa-2,4-dien-1-one;5-propan-2-yl-1H-indole;1-propan-2-ylnaphthalene;5-propan-2-yl-2-(trifluoromethyl)pyridine;5-propan-2-yl-2-(trifluoromethyl)pyrimidine

1-bromo-3-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;cumene;1-cyclopropyl-5-propan-2-ylpyridin-2-one;2,4-dimethyl-5-propan-2-ylpyridine;1,2-dimethyl-5-propan-2-ylpyridin-1-ium;1-fluoro-3-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);1-methyl-4-propan-2-ylnaphthalene;2-methyl-5-propan-2-ylphenol;5-methyl-2-propan-2-ylphenol;2-methyl-5-propan-2-ylpyrazine;bis(1-methyl-5-propan-2-ylpyridin-2-one);6-methyl-3-propan-2-yl-1H-pyridin-2-one;2-methyl-5-propan-2-ylpyrimidine;4-propan-2-ylcyclohexa-2,4-dien-1-one;5-propan-2-yl-1H-indole;1-propan-2-ylnaphthalene;5-propan-2-yl-2-(trifluoromethyl)pyridine;5-propan-2-yl-2-(trifluoromethyl)pyrimidine (PubChem CID 158600059) has the molecular formula C₂₁₄H₂₈₄BrClF₇N₁₄O₇+ and a molecular weight of 3413.06 g/mol. Its IUPAC name is 1-bromo-3-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;cumene;1-cyclopropyl-5-propan-2-ylpyridin-2-one;2,4-dimethyl-5-propan-2-ylpyridine;1,2-dimethyl-5-propan-2-ylpyridin-1-ium;1-fluoro-3-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);1-methyl-4-propan-2-ylnaphthalene;2-methyl-5-propan-2-ylphenol;5-methyl-2-propan-2-ylphenol;2-methyl-5-propan-2-ylpyrazine;bis(1-methyl-5-propan-2-ylpyridin-2-one);6-methyl-3-propan-2-yl-1H-pyridin-2-one;2-methyl-5-propan-2-ylpyrimidine;4-propan-2-ylcyclohexa-2,4-dien-1-one;5-propan-2-yl-1H-indole;1-propan-2-ylnaphthalene;5-propan-2-yl-2-(trifluoromethyl)pyridine;5-propan-2-yl-2-(trifluoromethyl)pyrimidine.

Molecular Properties

• Compound Name: 1-bromo-3-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;cumene;1-cyclopropyl-5-propan-2-ylpyridin-2-one;2,4-dimethyl-5-propan-2-ylpyridine;1,2-dimethyl-5-propan-2-ylpyridin-1-ium;1-fluoro-3-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);1-methyl-4-propan-2-ylnaphthalene;2-methyl-5-propan-2-ylphenol;5-methyl-2-propan-2-ylphenol;2-methyl-5-propan-2-ylpyrazine;bis(1-methyl-5-propan-2-ylpyridin-2-one);6-methyl-3-propan-2-yl-1H-pyridin-2-one;2-methyl-5-propan-2-ylpyrimidine;4-propan-2-ylcyclohexa-2,4-dien-1-one;5-propan-2-yl-1H-indole;1-propan-2-ylnaphthalene;5-propan-2-yl-2-(trifluoromethyl)pyridine;5-propan-2-yl-2-(trifluoromethyl)pyrimidine
• PubChem CID: 158600059
• Molecular Formula: C₂₁₄H₂₈₄BrClF₇N₁₄O₇+
• Molecular Weight: 3413.06 g/mol
• Exact Mass: 3409.11
• IUPAC Name: 1-bromo-3-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;cumene;1-cyclopropyl-5-propan-2-ylpyridin-2-one;2,4-dimethyl-5-propan-2-ylpyridine;1,2-dimethyl-5-propan-2-ylpyridin-1-ium;1-fluoro-3-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);1-methyl-4-propan-2-ylnaphthalene;2-methyl-5-propan-2-ylphenol;5-methyl-2-propan-2-ylphenol;2-methyl-5-propan-2-ylpyrazine;bis(1-methyl-5-propan-2-ylpyridin-2-one);6-methyl-3-propan-2-yl-1H-pyridin-2-one;2-methyl-5-propan-2-ylpyrimidine;4-propan-2-ylcyclohexa-2,4-dien-1-one;5-propan-2-yl-1H-indole;1-propan-2-ylnaphthalene;5-propan-2-yl-2-(trifluoromethyl)pyridine;5-propan-2-yl-2-(trifluoromethyl)pyrimidine
• SMILES: CC(C)C1=CCC(=O)C=C1.CC(C)c1ccc(=O)n(C)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)c1ccccc1.CC(C)c1cnc(C(F)(F)F)nc1.Cc1cc(C)c(C(C)C)cn1.Cc1ccc(C(C)C)c(=O)[nH]1.Cc1ccc(C(C)C)c(O)c1.Cc1ccc(C(C)C)c2ccccc12.Cc1ccc(C(C)C)c[n+]1C.Cc1ccc(C(C)C)cc1O.Cc1cccc(C(C)C)c1.Cc1cccc(C(C)C)c1.Cc1cnc(C(C)C)cn1.Cc1ncc(C(C)C)cn1
• InChI: InChI=1S/C14H16.C13H14.C11H15NO.C11H13N.C10H15N.C10H16N.2C10H14O.2C10H14.C9H11Br.C9H11Cl.C9H10F3N.C9H11F.3C9H13NO.C9H12O.C9H12.C8H9F3N2.2C8H12N2/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;1-8(2)10-6-5-9(3)11(4)7-10;1-7(2)9-5-4-8(3)10(11)6-9;1-7(2)9-5-4-8(3)6-10(9)11;2*1-8(2)10-6-4-5-9(3)7-10;2*1-7(2)8-4-3-5-9(10)6-8;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;2*1-7(2)8-4-5-9(11)10(3)6-8;1-6(2)8-5-4-7(3)10-9(8)11;1-7(2)8-3-5-9(10)6-4-8;1-8(2)9-6-4-3-5-7-9;1-5(2)6-3-12-7(13-4-6)8(9,10)11;1-6(2)8-4-9-7(3)10-5-8;1-6(2)8-5-9-7(3)4-10-8/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;5-8H,1-4H3;2*4-7,11H,1-3H3;2*4-8H,1-3H3;2*3-7H,1-2H3;3-6H,1-2H3;3-7H,1-2H3;2*4-7H,1-3H3;4-6H,1-3H3,(H,10,11);3-5,7H,6H2,1-2H3;3-8H,1-2H3;3-5H,1-2H3;2*4-6H,1-3H3/q;;;;;+1
• InChIKey: HVNGLQBPHNRAAE-UHFFFAOYSA-N
• XLogP: 59.86
• TPSA: 279.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 23
• Heavy Atoms: 244
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3413.06
LogP ≤ 5	59.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'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;cumene;1-cyclopropyl-5-propan-2-ylpyridin-2-one;2,4-dimethyl-5-propan-2-ylpyridine;1,2-dimethyl-5-propan-2-ylpyridin-1-ium;1-fluoro-3-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);1-methyl-4-propan-2-ylnaphthalene;2-methyl-5-propan-2-ylphenol;5-methyl-2-propan-2-ylphenol;2-methyl-5-propan-2-ylpyrazine;bis(1-methyl-5-propan-2-ylpyridin-2-one);6-methyl-3-propan-2-yl-1H-pyridin-2-one;2-methyl-5-propan-2-ylpyrimidine;4-propan-2-ylcyclohexa-2,4-dien-1-one;5-propan-2-yl-1H-indole;1-propan-2-ylnaphthalene;5-propan-2-yl-2-(trifluoromethyl)pyridine;5-propan-2-yl-2-(trifluoromethyl)pyrimidine?

The IUPAC name of 1-bromo-3-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;cumene;1-cyclopropyl-5-propan-2-ylpyridin-2-one;2,4-dimethyl-5-propan-2-ylpyridine;1,2-dimethyl-5-propan-2-ylpyridin-1-ium;1-fluoro-3-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);1-methyl-4-propan-2-ylnaphthalene;2-methyl-5-propan-2-ylphenol;5-methyl-2-propan-2-ylphenol;2-methyl-5-propan-2-ylpyrazine;bis(1-methyl-5-propan-2-ylpyridin-2-one);6-methyl-3-propan-2-yl-1H-pyridin-2-one;2-methyl-5-propan-2-ylpyrimidine;4-propan-2-ylcyclohexa-2,4-dien-1-one;5-propan-2-yl-1H-indole;1-propan-2-ylnaphthalene;5-propan-2-yl-2-(trifluoromethyl)pyridine;5-propan-2-yl-2-(trifluoromethyl)pyrimidine (CID 158600059) is 1-bromo-3-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;cumene;1-cyclopropyl-5-propan-2-ylpyridin-2-one;2,4-dimethyl-5-propan-2-ylpyridine;1,2-dimethyl-5-propan-2-ylpyridin-1-ium;1-fluoro-3-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);1-methyl-4-propan-2-ylnaphthalene;2-methyl-5-propan-2-ylphenol;5-methyl-2-propan-2-ylphenol;2-methyl-5-propan-2-ylpyrazine;bis(1-methyl-5-propan-2-ylpyridin-2-one);6-methyl-3-propan-2-yl-1H-pyridin-2-one;2-methyl-5-propan-2-ylpyrimidine;4-propan-2-ylcyclohexa-2,4-dien-1-one;5-propan-2-yl-1H-indole;1-propan-2-ylnaphthalene;5-propan-2-yl-2-(trifluoromethyl)pyridine;5-propan-2-yl-2-(trifluoromethyl)pyrimidine.

What is the SMILES notation for 1-bromo-3-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;cumene;1-cyclopropyl-5-propan-2-ylpyridin-2-one;2,4-dimethyl-5-propan-2-ylpyridine;1,2-dimethyl-5-propan-2-ylpyridin-1-ium;1-fluoro-3-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);1-methyl-4-propan-2-ylnaphthalene;2-methyl-5-propan-2-ylphenol;5-methyl-2-propan-2-ylphenol;2-methyl-5-propan-2-ylpyrazine;bis(1-methyl-5-propan-2-ylpyridin-2-one);6-methyl-3-propan-2-yl-1H-pyridin-2-one;2-methyl-5-propan-2-ylpyrimidine;4-propan-2-ylcyclohexa-2,4-dien-1-one;5-propan-2-yl-1H-indole;1-propan-2-ylnaphthalene;5-propan-2-yl-2-(trifluoromethyl)pyridine;5-propan-2-yl-2-(trifluoromethyl)pyrimidine?

The canonical SMILES for 1-bromo-3-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;cumene;1-cyclopropyl-5-propan-2-ylpyridin-2-one;2,4-dimethyl-5-propan-2-ylpyridine;1,2-dimethyl-5-propan-2-ylpyridin-1-ium;1-fluoro-3-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);1-methyl-4-propan-2-ylnaphthalene;2-methyl-5-propan-2-ylphenol;5-methyl-2-propan-2-ylphenol;2-methyl-5-propan-2-ylpyrazine;bis(1-methyl-5-propan-2-ylpyridin-2-one);6-methyl-3-propan-2-yl-1H-pyridin-2-one;2-methyl-5-propan-2-ylpyrimidine;4-propan-2-ylcyclohexa-2,4-dien-1-one;5-propan-2-yl-1H-indole;1-propan-2-ylnaphthalene;5-propan-2-yl-2-(trifluoromethyl)pyridine;5-propan-2-yl-2-(trifluoromethyl)pyrimidine is CC(C)C1=CCC(=O)C=C1.CC(C)c1ccc(=O)n(C)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)c1ccccc1.CC(C)c1cnc(C(F)(F)F)nc1.Cc1cc(C)c(C(C)C)cn1.Cc1ccc(C(C)C)c(=O)[nH]1.Cc1ccc(C(C)C)c(O)c1.Cc1ccc(C(C)C)c2ccccc12.Cc1ccc(C(C)C)c[n+]1C.Cc1ccc(C(C)C)cc1O.Cc1cccc(C(C)C)c1.Cc1cccc(C(C)C)c1.Cc1cnc(C(C)C)cn1.Cc1ncc(C(C)C)cn1.

What is the InChIKey of 1-bromo-3-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;cumene;1-cyclopropyl-5-propan-2-ylpyridin-2-one;2,4-dimethyl-5-propan-2-ylpyridine;1,2-dimethyl-5-propan-2-ylpyridin-1-ium;1-fluoro-3-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);1-methyl-4-propan-2-ylnaphthalene;2-methyl-5-propan-2-ylphenol;5-methyl-2-propan-2-ylphenol;2-methyl-5-propan-2-ylpyrazine;bis(1-methyl-5-propan-2-ylpyridin-2-one);6-methyl-3-propan-2-yl-1H-pyridin-2-one;2-methyl-5-propan-2-ylpyrimidine;4-propan-2-ylcyclohexa-2,4-dien-1-one;5-propan-2-yl-1H-indole;1-propan-2-ylnaphthalene;5-propan-2-yl-2-(trifluoromethyl)pyridine;5-propan-2-yl-2-(trifluoromethyl)pyrimidine?

The InChIKey is HVNGLQBPHNRAAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16.C13H14.C11H15NO.C11H13N.C10H15N.C10H16N.2C10H14O.2C10H14.C9H11Br.C9H11Cl.C9H10F3N.C9H11F.3C9H13NO.C9H12O.C9H12.C8H9F3N2.2C8H12N2/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;1-8(2)10-6-5-9(3)11(4)7-10;1-7(2)9-5-4-8(3)10(11)6-9;1-7(2)9-5-4-8(3)6-10(9)11;2*1-8(2)10-6-4-5-9(3)7-10;2*1-7(2)8-4-3-5-9(10)6-8;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;2*1-7(2)8-4-5-9(11)10(3)6-8;1-6(2)8-5-4-7(3)10-9(8)11;1-7(2)8-3-5-9(10)6-4-8;1-8(2)9-6-4-3-5-7-9;1-5(2)6-3-12-7(13-4-6)8(9,10)11;1-6(2)8-4-9-7(3)10-5-8;1-6(2)8-5-9-7(3)4-10-8/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;5-8H,1-4H3;2*4-7,11H,1-3H3;2*4-8H,1-3H3;2*3-7H,1-2H3;3-6H,1-2H3;3-7H,1-2H3;2*4-7H,1-3H3;4-6H,1-3H3,(H,10,11);3-5,7H,6H2,1-2H3;3-8H,1-2H3;3-5H,1-2H3;2*4-6H,1-3H3/q;;;;;+1;;;;;;;;;;;;;;;;.

What are the key properties of 1-bromo-3-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;cumene;1-cyclopropyl-5-propan-2-ylpyridin-2-one;2,4-dimethyl-5-propan-2-ylpyridine;1,2-dimethyl-5-propan-2-ylpyridin-1-ium;1-fluoro-3-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);1-methyl-4-propan-2-ylnaphthalene;2-methyl-5-propan-2-ylphenol;5-methyl-2-propan-2-ylphenol;2-methyl-5-propan-2-ylpyrazine;bis(1-methyl-5-propan-2-ylpyridin-2-one);6-methyl-3-propan-2-yl-1H-pyridin-2-one;2-methyl-5-propan-2-ylpyrimidine;4-propan-2-ylcyclohexa-2,4-dien-1-one;5-propan-2-yl-1H-indole;1-propan-2-ylnaphthalene;5-propan-2-yl-2-(trifluoromethyl)pyridine;5-propan-2-yl-2-(trifluoromethyl)pyrimidine?

1-bromo-3-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;cumene;1-cyclopropyl-5-propan-2-ylpyridin-2-one;2,4-dimethyl-5-propan-2-ylpyridine;1,2-dimethyl-5-propan-2-ylpyridin-1-ium;1-fluoro-3-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);1-methyl-4-propan-2-ylnaphthalene;2-methyl-5-propan-2-ylphenol;5-methyl-2-propan-2-ylphenol;2-methyl-5-propan-2-ylpyrazine;bis(1-methyl-5-propan-2-ylpyridin-2-one);6-methyl-3-propan-2-yl-1H-pyridin-2-one;2-methyl-5-propan-2-ylpyrimidine;4-propan-2-ylcyclohexa-2,4-dien-1-one;5-propan-2-yl-1H-indole;1-propan-2-ylnaphthalene;5-propan-2-yl-2-(trifluoromethyl)pyridine;5-propan-2-yl-2-(trifluoromethyl)pyrimidine has a molecular weight of 3413.06 g/mol, XLogP of 59.86, 23 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1-bromo-3-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;cumene;1-cyclopropyl-5-propan-2-ylpyridin-2-one;2,4-dimethyl-5-propan-2-ylpyridine;1,2-dimethyl-5-propan-2-ylpyridin-1-ium;1-fluoro-3-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);1-methyl-4-propan-2-ylnaphthalene;2-methyl-5-propan-2-ylphenol;5-methyl-2-propan-2-ylphenol;2-methyl-5-propan-2-ylpyrazine;bis(1-methyl-5-propan-2-ylpyridin-2-one);6-methyl-3-propan-2-yl-1H-pyridin-2-one;2-methyl-5-propan-2-ylpyrimidine;4-propan-2-ylcyclohexa-2,4-dien-1-one;5-propan-2-yl-1H-indole;1-propan-2-ylnaphthalene;5-propan-2-yl-2-(trifluoromethyl)pyridine;5-propan-2-yl-2-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 158600059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158600059 — identifiers, structure, computed properties (public domain)

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