1-bromo-3-butan-2-ylbenzene;1-butan-2-yl-4-chlorobenzene;4-butan-2-yl-1,2-dichlorobenzene;4-butan-2-yl-1,2-dimethylbenzene;1-butan-2-yl-4-methoxybenzene;(5-butan-2-yl-2-methylphenyl)methanol;1-(3-butan-2-ylphenyl)ethanone;1-(3-butan-2-ylphenyl)-2-hydroxyethanone;(3-butan-2-ylphenyl)methanol;5-butan-2-yl-1,2,3,4-tetrahydronaphthalene;2-chlorobutan-2-ylbenzene;ethane;methane;2-methylbutan-2-ylbenzene;methyl 3-butan-2-yl-5-(2-hydroxyacetyl)benzoate;2-methyl-2-phenylbutanenitrile;(1,1,1-trifluoro-2-methylbutan-2-yl)benzene

C202H325BrCl4F3NO10 — CID 163942249

About 1-bromo-3-butan-2-ylbenzene;1-butan-2-yl-4-chlorobenzene;4-butan-2-yl-1,2-dichlorobenzene;4-butan-2-yl-1,2-dimethylbenzene;1-butan-2-yl-4-methoxybenzene;(5-butan-2-yl-2-methylphenyl)methanol;1-(3-butan-2-ylphenyl)ethanone;1-(3-butan-2-ylphenyl)-2-hydroxyethanone;(3-butan-2-ylphenyl)methanol;5-butan-2-yl-1,2,3,4-tetrahydronaphthalene;2-chlorobutan-2-ylbenzene;ethane;methane;2-methylbutan-2-ylbenzene;methyl 3-butan-2-yl-5-(2-hydroxyacetyl)benzoate;2-methyl-2-phenylbutanenitrile;(1,1,1-trifluoro-2-methylbutan-2-yl)benzene

1-bromo-3-butan-2-ylbenzene;1-butan-2-yl-4-chlorobenzene;4-butan-2-yl-1,2-dichlorobenzene;4-butan-2-yl-1,2-dimethylbenzene;1-butan-2-yl-4-methoxybenzene;(5-butan-2-yl-2-methylphenyl)methanol;1-(3-butan-2-ylphenyl)ethanone;1-(3-butan-2-ylphenyl)-2-hydroxyethanone;(3-butan-2-ylphenyl)methanol;5-butan-2-yl-1,2,3,4-tetrahydronaphthalene;2-chlorobutan-2-ylbenzene;ethane;methane;2-methylbutan-2-ylbenzene;methyl 3-butan-2-yl-5-(2-hydroxyacetyl)benzoate;2-methyl-2-phenylbutanenitrile;(1,1,1-trifluoro-2-methylbutan-2-yl)benzene (PubChem CID 163942249) has the molecular formula C202H325BrCl4F3NO10 and a molecular weight of 3206.53 g/mol. Its IUPAC name is 1-bromo-3-butan-2-ylbenzene;1-butan-2-yl-4-chlorobenzene;4-butan-2-yl-1,2-dichlorobenzene;4-butan-2-yl-1,2-dimethylbenzene;1-butan-2-yl-4-methoxybenzene;(5-butan-2-yl-2-methylphenyl)methanol;1-(3-butan-2-ylphenyl)ethanone;1-(3-butan-2-ylphenyl)-2-hydroxyethanone;(3-butan-2-ylphenyl)methanol;5-butan-2-yl-1,2,3,4-tetrahydronaphthalene;2-chlorobutan-2-ylbenzene;ethane;methane;2-methylbutan-2-ylbenzene;methyl 3-butan-2-yl-5-(2-hydroxyacetyl)benzoate;2-methyl-2-phenylbutanenitrile;(1,1,1-trifluoro-2-methylbutan-2-yl)benzene.

Molecular Properties

• Compound Name: 1-bromo-3-butan-2-ylbenzene;1-butan-2-yl-4-chlorobenzene;4-butan-2-yl-1,2-dichlorobenzene;4-butan-2-yl-1,2-dimethylbenzene;1-butan-2-yl-4-methoxybenzene;(5-butan-2-yl-2-methylphenyl)methanol;1-(3-butan-2-ylphenyl)ethanone;1-(3-butan-2-ylphenyl)-2-hydroxyethanone;(3-butan-2-ylphenyl)methanol;5-butan-2-yl-1,2,3,4-tetrahydronaphthalene;2-chlorobutan-2-ylbenzene;ethane;methane;2-methylbutan-2-ylbenzene;methyl 3-butan-2-yl-5-(2-hydroxyacetyl)benzoate;2-methyl-2-phenylbutanenitrile;(1,1,1-trifluoro-2-methylbutan-2-yl)benzene
• PubChem CID: 163942249
• Molecular Formula: C202H325BrCl4F3NO10
• Molecular Weight: 3206.53 g/mol
• Exact Mass: 3201.28
• IUPAC Name: 1-bromo-3-butan-2-ylbenzene;1-butan-2-yl-4-chlorobenzene;4-butan-2-yl-1,2-dichlorobenzene;4-butan-2-yl-1,2-dimethylbenzene;1-butan-2-yl-4-methoxybenzene;(5-butan-2-yl-2-methylphenyl)methanol;1-(3-butan-2-ylphenyl)ethanone;1-(3-butan-2-ylphenyl)-2-hydroxyethanone;(3-butan-2-ylphenyl)methanol;5-butan-2-yl-1,2,3,4-tetrahydronaphthalene;2-chlorobutan-2-ylbenzene;ethane;methane;2-methylbutan-2-ylbenzene;methyl 3-butan-2-yl-5-(2-hydroxyacetyl)benzoate;2-methyl-2-phenylbutanenitrile;(1,1,1-trifluoro-2-methylbutan-2-yl)benzene
• SMILES: C.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CCC(C)(C#N)c1ccccc1.CCC(C)(C)c1ccccc1.CCC(C)(Cl)c1ccccc1.CCC(C)(c1ccccc1)C(F)(F)F.CCC(C)c1cc(C(=O)CO)cc(C(=O)OC)c1.CCC(C)c1ccc(C)c(C)c1.CCC(C)c1ccc(C)c(CO)c1.CCC(C)c1ccc(Cl)c(Cl)c1.CCC(C)c1ccc(Cl)cc1.CCC(C)c1ccc(OC)cc1.CCC(C)c1cccc(Br)c1.CCC(C)c1cccc(C(=O)CO)c1.CCC(C)c1cccc(C(C)=O)c1.CCC(C)c1cccc(CO)c1.CCC(C)c1cccc2c1CCCC2
• InChI: InChI=1S/C14H18O4.C14H20.C12H16O2.C12H18O.C12H16O.C12H18.C11H13F3.C11H13N.2C11H16O.C11H16.C10H13Br.C10H12Cl2.2C10H13Cl.15C2H6.CH4/c1-4-9(2)10-5-11(13(16)8-15)7-12(6-10)14(17)18-3;1-3-11(2)13-10-6-8-12-7-4-5-9-14(12)13;1-3-9(2)10-5-4-6-11(7-10)12(14)8-13;1-4-9(2)11-6-5-10(3)12(7-11)8-13;1-4-9(2)11-6-5-7-12(8-11)10(3)13;1-5-9(2)12-7-6-10(3)11(4)8-12;1-3-10(2,11(12,13)14)9-7-5-4-6-8-9;1-3-11(2,9-12)10-7-5-4-6-8-10;1-4-9(2)10-5-7-11(12-3)8-6-10;1-3-9(2)11-6-4-5-10(7-11)8-12;1-4-11(2,3)10-8-6-5-7-9-10;1-3-8(2)9-5-4-6-10(11)7-9;1-3-7(2)8-4-5-9(11)10(12)6-8;1-3-8(2)9-4-6-10(11)7-5-9;1-3-10(2,11)9-7-5-4-6-8-9;15*1-2;/h5-7,9,15H,4,8H2,1-3H3;6,8,10-11H,3-5,7,9H2,1-2H3;4-7,9,13H,3,8H2,1-2H3;5-7,9,13H,4,8H2,1-3H3;5-9H,4H2,1-3H3;6-9H,5H2,1-4H3;4-8H,3H2,1-2H3;4-8H,3H2,1-2H3;5-9H,4H2,1-3H3;4-7,9,12H,3,8H2,1-2H3;5-9H,4H2,1-3H3;4-8H,3H2,1-2H3;4-7H,3H2,1-2H3;2*4-8H,3H2,1-2H3;15*1-2H3;1H4
• InChIKey: RRZXWQDFZDCDKN-UHFFFAOYSA-N
• XLogP: 66.81
• TPSA: 191.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 39
• Heavy Atoms: 221
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3206.53
LogP ≤ 5	66.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-butan-2-ylbenzene;1-butan-2-yl-4-chlorobenzene;4-butan-2-yl-1,2-dichlorobenzene;4-butan-2-yl-1,2-dimethylbenzene;1-butan-2-yl-4-methoxybenzene;(5-butan-2-yl-2-methylphenyl)methanol;1-(3-butan-2-ylphenyl)ethanone;1-(3-butan-2-ylphenyl)-2-hydroxyethanone;(3-butan-2-ylphenyl)methanol;5-butan-2-yl-1,2,3,4-tetrahydronaphthalene;2-chlorobutan-2-ylbenzene;ethane;methane;2-methylbutan-2-ylbenzene;methyl 3-butan-2-yl-5-(2-hydroxyacetyl)benzoate;2-methyl-2-phenylbutanenitrile;(1,1,1-trifluoro-2-methylbutan-2-yl)benzene?

The IUPAC name of 1-bromo-3-butan-2-ylbenzene;1-butan-2-yl-4-chlorobenzene;4-butan-2-yl-1,2-dichlorobenzene;4-butan-2-yl-1,2-dimethylbenzene;1-butan-2-yl-4-methoxybenzene;(5-butan-2-yl-2-methylphenyl)methanol;1-(3-butan-2-ylphenyl)ethanone;1-(3-butan-2-ylphenyl)-2-hydroxyethanone;(3-butan-2-ylphenyl)methanol;5-butan-2-yl-1,2,3,4-tetrahydronaphthalene;2-chlorobutan-2-ylbenzene;ethane;methane;2-methylbutan-2-ylbenzene;methyl 3-butan-2-yl-5-(2-hydroxyacetyl)benzoate;2-methyl-2-phenylbutanenitrile;(1,1,1-trifluoro-2-methylbutan-2-yl)benzene (CID 163942249) is 1-bromo-3-butan-2-ylbenzene;1-butan-2-yl-4-chlorobenzene;4-butan-2-yl-1,2-dichlorobenzene;4-butan-2-yl-1,2-dimethylbenzene;1-butan-2-yl-4-methoxybenzene;(5-butan-2-yl-2-methylphenyl)methanol;1-(3-butan-2-ylphenyl)ethanone;1-(3-butan-2-ylphenyl)-2-hydroxyethanone;(3-butan-2-ylphenyl)methanol;5-butan-2-yl-1,2,3,4-tetrahydronaphthalene;2-chlorobutan-2-ylbenzene;ethane;methane;2-methylbutan-2-ylbenzene;methyl 3-butan-2-yl-5-(2-hydroxyacetyl)benzoate;2-methyl-2-phenylbutanenitrile;(1,1,1-trifluoro-2-methylbutan-2-yl)benzene.

What is the SMILES notation for 1-bromo-3-butan-2-ylbenzene;1-butan-2-yl-4-chlorobenzene;4-butan-2-yl-1,2-dichlorobenzene;4-butan-2-yl-1,2-dimethylbenzene;1-butan-2-yl-4-methoxybenzene;(5-butan-2-yl-2-methylphenyl)methanol;1-(3-butan-2-ylphenyl)ethanone;1-(3-butan-2-ylphenyl)-2-hydroxyethanone;(3-butan-2-ylphenyl)methanol;5-butan-2-yl-1,2,3,4-tetrahydronaphthalene;2-chlorobutan-2-ylbenzene;ethane;methane;2-methylbutan-2-ylbenzene;methyl 3-butan-2-yl-5-(2-hydroxyacetyl)benzoate;2-methyl-2-phenylbutanenitrile;(1,1,1-trifluoro-2-methylbutan-2-yl)benzene?

The canonical SMILES for 1-bromo-3-butan-2-ylbenzene;1-butan-2-yl-4-chlorobenzene;4-butan-2-yl-1,2-dichlorobenzene;4-butan-2-yl-1,2-dimethylbenzene;1-butan-2-yl-4-methoxybenzene;(5-butan-2-yl-2-methylphenyl)methanol;1-(3-butan-2-ylphenyl)ethanone;1-(3-butan-2-ylphenyl)-2-hydroxyethanone;(3-butan-2-ylphenyl)methanol;5-butan-2-yl-1,2,3,4-tetrahydronaphthalene;2-chlorobutan-2-ylbenzene;ethane;methane;2-methylbutan-2-ylbenzene;methyl 3-butan-2-yl-5-(2-hydroxyacetyl)benzoate;2-methyl-2-phenylbutanenitrile;(1,1,1-trifluoro-2-methylbutan-2-yl)benzene is C.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CCC(C)(C#N)c1ccccc1.CCC(C)(C)c1ccccc1.CCC(C)(Cl)c1ccccc1.CCC(C)(c1ccccc1)C(F)(F)F.CCC(C)c1cc(C(=O)CO)cc(C(=O)OC)c1.CCC(C)c1ccc(C)c(C)c1.CCC(C)c1ccc(C)c(CO)c1.CCC(C)c1ccc(Cl)c(Cl)c1.CCC(C)c1ccc(Cl)cc1.CCC(C)c1ccc(OC)cc1.CCC(C)c1cccc(Br)c1.CCC(C)c1cccc(C(=O)CO)c1.CCC(C)c1cccc(C(C)=O)c1.CCC(C)c1cccc(CO)c1.CCC(C)c1cccc2c1CCCC2.

What is the InChIKey of 1-bromo-3-butan-2-ylbenzene;1-butan-2-yl-4-chlorobenzene;4-butan-2-yl-1,2-dichlorobenzene;4-butan-2-yl-1,2-dimethylbenzene;1-butan-2-yl-4-methoxybenzene;(5-butan-2-yl-2-methylphenyl)methanol;1-(3-butan-2-ylphenyl)ethanone;1-(3-butan-2-ylphenyl)-2-hydroxyethanone;(3-butan-2-ylphenyl)methanol;5-butan-2-yl-1,2,3,4-tetrahydronaphthalene;2-chlorobutan-2-ylbenzene;ethane;methane;2-methylbutan-2-ylbenzene;methyl 3-butan-2-yl-5-(2-hydroxyacetyl)benzoate;2-methyl-2-phenylbutanenitrile;(1,1,1-trifluoro-2-methylbutan-2-yl)benzene?

The InChIKey is RRZXWQDFZDCDKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4.C14H20.C12H16O2.C12H18O.C12H16O.C12H18.C11H13F3.C11H13N.2C11H16O.C11H16.C10H13Br.C10H12Cl2.2C10H13Cl.15C2H6.CH4/c1-4-9(2)10-5-11(13(16)8-15)7-12(6-10)14(17)18-3;1-3-11(2)13-10-6-8-12-7-4-5-9-14(12)13;1-3-9(2)10-5-4-6-11(7-10)12(14)8-13;1-4-9(2)11-6-5-10(3)12(7-11)8-13;1-4-9(2)11-6-5-7-12(8-11)10(3)13;1-5-9(2)12-7-6-10(3)11(4)8-12;1-3-10(2,11(12,13)14)9-7-5-4-6-8-9;1-3-11(2,9-12)10-7-5-4-6-8-10;1-4-9(2)10-5-7-11(12-3)8-6-10;1-3-9(2)11-6-4-5-10(7-11)8-12;1-4-11(2,3)10-8-6-5-7-9-10;1-3-8(2)9-5-4-6-10(11)7-9;1-3-7(2)8-4-5-9(11)10(12)6-8;1-3-8(2)9-4-6-10(11)7-5-9;1-3-10(2,11)9-7-5-4-6-8-9;15*1-2;/h5-7,9,15H,4,8H2,1-3H3;6,8,10-11H,3-5,7,9H2,1-2H3;4-7,9,13H,3,8H2,1-2H3;5-7,9,13H,4,8H2,1-3H3;5-9H,4H2,1-3H3;6-9H,5H2,1-4H3;4-8H,3H2,1-2H3;4-8H,3H2,1-2H3;5-9H,4H2,1-3H3;4-7,9,12H,3,8H2,1-2H3;5-9H,4H2,1-3H3;4-8H,3H2,1-2H3;4-7H,3H2,1-2H3;2*4-8H,3H2,1-2H3;15*1-2H3;1H4.

What are the key properties of 1-bromo-3-butan-2-ylbenzene;1-butan-2-yl-4-chlorobenzene;4-butan-2-yl-1,2-dichlorobenzene;4-butan-2-yl-1,2-dimethylbenzene;1-butan-2-yl-4-methoxybenzene;(5-butan-2-yl-2-methylphenyl)methanol;1-(3-butan-2-ylphenyl)ethanone;1-(3-butan-2-ylphenyl)-2-hydroxyethanone;(3-butan-2-ylphenyl)methanol;5-butan-2-yl-1,2,3,4-tetrahydronaphthalene;2-chlorobutan-2-ylbenzene;ethane;methane;2-methylbutan-2-ylbenzene;methyl 3-butan-2-yl-5-(2-hydroxyacetyl)benzoate;2-methyl-2-phenylbutanenitrile;(1,1,1-trifluoro-2-methylbutan-2-yl)benzene?

1-bromo-3-butan-2-ylbenzene;1-butan-2-yl-4-chlorobenzene;4-butan-2-yl-1,2-dichlorobenzene;4-butan-2-yl-1,2-dimethylbenzene;1-butan-2-yl-4-methoxybenzene;(5-butan-2-yl-2-methylphenyl)methanol;1-(3-butan-2-ylphenyl)ethanone;1-(3-butan-2-ylphenyl)-2-hydroxyethanone;(3-butan-2-ylphenyl)methanol;5-butan-2-yl-1,2,3,4-tetrahydronaphthalene;2-chlorobutan-2-ylbenzene;ethane;methane;2-methylbutan-2-ylbenzene;methyl 3-butan-2-yl-5-(2-hydroxyacetyl)benzoate;2-methyl-2-phenylbutanenitrile;(1,1,1-trifluoro-2-methylbutan-2-yl)benzene has a molecular weight of 3206.53 g/mol, XLogP of 66.81, 39 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-bromo-3-butan-2-ylbenzene;1-butan-2-yl-4-chlorobenzene;4-butan-2-yl-1,2-dichlorobenzene;4-butan-2-yl-1,2-dimethylbenzene;1-butan-2-yl-4-methoxybenzene;(5-butan-2-yl-2-methylphenyl)methanol;1-(3-butan-2-ylphenyl)ethanone;1-(3-butan-2-ylphenyl)-2-hydroxyethanone;(3-butan-2-ylphenyl)methanol;5-butan-2-yl-1,2,3,4-tetrahydronaphthalene;2-chlorobutan-2-ylbenzene;ethane;methane;2-methylbutan-2-ylbenzene;methyl 3-butan-2-yl-5-(2-hydroxyacetyl)benzoate;2-methyl-2-phenylbutanenitrile;(1,1,1-trifluoro-2-methylbutan-2-yl)benzene is sourced from PubChem (CID 163942249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).