1-bromo-4-propan-2-ylbenzene;1-chloro-2-methyl-4-propan-2-ylbenzene;2-chloro-4-methyl-1-propan-2-ylbenzene;1-chloro-4-propan-2-ylbenzene;1,3-dichloro-2-fluoro-5-propan-2-ylbenzene;1,3-difluoro-2-methyl-4-propan-2-ylbenzene;1,4-difluoro-2-methyl-5-propan-2-ylbenzene;1,5-difluoro-2-methyl-4-propan-2-ylbenzene;1,3-difluoro-2-propan-2-ylbenzene;2,4-dimethyl-1-propan-2-ylbenzene;2-fluoro-1,3-dimethyl-5-propan-2-ylbenzene;1-fluoro-2-isocyano-4-propan-2-ylbenzene;1-iodo-2-methyl-4-propan-2-ylbenzene;4-isocyano-2-methyl-1-propan-2-ylbenzene;5-methyl-2-propan-2-ylbenzonitrile;1-methyl-3-propan-2-yl-5-(trifluoromethyl)benzene;2-propan-2-ylpyrazine;1,2,3-trimethyl-5-propan-2-ylbenzene

C180H224BrCl5F14IN5 — CID 158232792

About 1-bromo-4-propan-2-ylbenzene;1-chloro-2-methyl-4-propan-2-ylbenzene;2-chloro-4-methyl-1-propan-2-ylbenzene;1-chloro-4-propan-2-ylbenzene;1,3-dichloro-2-fluoro-5-propan-2-ylbenzene;1,3-difluoro-2-methyl-4-propan-2-ylbenzene;1,4-difluoro-2-methyl-5-propan-2-ylbenzene;1,5-difluoro-2-methyl-4-propan-2-ylbenzene;1,3-difluoro-2-propan-2-ylbenzene;2,4-dimethyl-1-propan-2-ylbenzene;2-fluoro-1,3-dimethyl-5-propan-2-ylbenzene;1-fluoro-2-isocyano-4-propan-2-ylbenzene;1-iodo-2-methyl-4-propan-2-ylbenzene;4-isocyano-2-methyl-1-propan-2-ylbenzene;5-methyl-2-propan-2-ylbenzonitrile;1-methyl-3-propan-2-yl-5-(trifluoromethyl)benzene;2-propan-2-ylpyrazine;1,2,3-trimethyl-5-propan-2-ylbenzene

1-bromo-4-propan-2-ylbenzene;1-chloro-2-methyl-4-propan-2-ylbenzene;2-chloro-4-methyl-1-propan-2-ylbenzene;1-chloro-4-propan-2-ylbenzene;1,3-dichloro-2-fluoro-5-propan-2-ylbenzene;1,3-difluoro-2-methyl-4-propan-2-ylbenzene;1,4-difluoro-2-methyl-5-propan-2-ylbenzene;1,5-difluoro-2-methyl-4-propan-2-ylbenzene;1,3-difluoro-2-propan-2-ylbenzene;2,4-dimethyl-1-propan-2-ylbenzene;2-fluoro-1,3-dimethyl-5-propan-2-ylbenzene;1-fluoro-2-isocyano-4-propan-2-ylbenzene;1-iodo-2-methyl-4-propan-2-ylbenzene;4-isocyano-2-methyl-1-propan-2-ylbenzene;5-methyl-2-propan-2-ylbenzonitrile;1-methyl-3-propan-2-yl-5-(trifluoromethyl)benzene;2-propan-2-ylpyrazine;1,2,3-trimethyl-5-propan-2-ylbenzene (PubChem CID 158232792) has the molecular formula C180H224BrCl5F14IN5 and a molecular weight of 3107.85 g/mol. Its IUPAC name is 1-bromo-4-propan-2-ylbenzene;1-chloro-2-methyl-4-propan-2-ylbenzene;2-chloro-4-methyl-1-propan-2-ylbenzene;1-chloro-4-propan-2-ylbenzene;1,3-dichloro-2-fluoro-5-propan-2-ylbenzene;1,3-difluoro-2-methyl-4-propan-2-ylbenzene;1,4-difluoro-2-methyl-5-propan-2-ylbenzene;1,5-difluoro-2-methyl-4-propan-2-ylbenzene;1,3-difluoro-2-propan-2-ylbenzene;2,4-dimethyl-1-propan-2-ylbenzene;2-fluoro-1,3-dimethyl-5-propan-2-ylbenzene;1-fluoro-2-isocyano-4-propan-2-ylbenzene;1-iodo-2-methyl-4-propan-2-ylbenzene;4-isocyano-2-methyl-1-propan-2-ylbenzene;5-methyl-2-propan-2-ylbenzonitrile;1-methyl-3-propan-2-yl-5-(trifluoromethyl)benzene;2-propan-2-ylpyrazine;1,2,3-trimethyl-5-propan-2-ylbenzene.

Molecular Properties

• Compound Name: 1-bromo-4-propan-2-ylbenzene;1-chloro-2-methyl-4-propan-2-ylbenzene;2-chloro-4-methyl-1-propan-2-ylbenzene;1-chloro-4-propan-2-ylbenzene;1,3-dichloro-2-fluoro-5-propan-2-ylbenzene;1,3-difluoro-2-methyl-4-propan-2-ylbenzene;1,4-difluoro-2-methyl-5-propan-2-ylbenzene;1,5-difluoro-2-methyl-4-propan-2-ylbenzene;1,3-difluoro-2-propan-2-ylbenzene;2,4-dimethyl-1-propan-2-ylbenzene;2-fluoro-1,3-dimethyl-5-propan-2-ylbenzene;1-fluoro-2-isocyano-4-propan-2-ylbenzene;1-iodo-2-methyl-4-propan-2-ylbenzene;4-isocyano-2-methyl-1-propan-2-ylbenzene;5-methyl-2-propan-2-ylbenzonitrile;1-methyl-3-propan-2-yl-5-(trifluoromethyl)benzene;2-propan-2-ylpyrazine;1,2,3-trimethyl-5-propan-2-ylbenzene
• PubChem CID: 158232792
• Molecular Formula: C180H224BrCl5F14IN5
• Molecular Weight: 3107.85 g/mol
• Exact Mass: 3102.41
• IUPAC Name: 1-bromo-4-propan-2-ylbenzene;1-chloro-2-methyl-4-propan-2-ylbenzene;2-chloro-4-methyl-1-propan-2-ylbenzene;1-chloro-4-propan-2-ylbenzene;1,3-dichloro-2-fluoro-5-propan-2-ylbenzene;1,3-difluoro-2-methyl-4-propan-2-ylbenzene;1,4-difluoro-2-methyl-5-propan-2-ylbenzene;1,5-difluoro-2-methyl-4-propan-2-ylbenzene;1,3-difluoro-2-propan-2-ylbenzene;2,4-dimethyl-1-propan-2-ylbenzene;2-fluoro-1,3-dimethyl-5-propan-2-ylbenzene;1-fluoro-2-isocyano-4-propan-2-ylbenzene;1-iodo-2-methyl-4-propan-2-ylbenzene;4-isocyano-2-methyl-1-propan-2-ylbenzene;5-methyl-2-propan-2-ylbenzonitrile;1-methyl-3-propan-2-yl-5-(trifluoromethyl)benzene;2-propan-2-ylpyrazine;1,2,3-trimethyl-5-propan-2-ylbenzene
• SMILES: CC(C)c1c(F)cccc1F.CC(C)c1cc(Cl)c(F)c(Cl)c1.CC(C)c1ccc(Br)cc1.CC(C)c1ccc(Cl)cc1.CC(C)c1cnccn1.Cc1c(F)ccc(C(C)C)c1F.Cc1cc(C(C)C)c(F)cc1F.Cc1cc(C(C)C)cc(C(F)(F)F)c1.Cc1cc(C(C)C)cc(C)c1C.Cc1cc(C(C)C)cc(C)c1F.Cc1cc(C(C)C)ccc1Cl.Cc1cc(C(C)C)ccc1I.Cc1cc(F)c(C(C)C)cc1F.Cc1ccc(C(C)C)c(C#N)c1.Cc1ccc(C(C)C)c(C)c1.Cc1ccc(C(C)C)c(Cl)c1.[C-]#[N+]c1cc(C(C)C)ccc1F.[C-]#[N+]c1ccc(C(C)C)c(C)c1
• InChI: InChI=1S/C12H18.C11H13F3.C11H15F.2C11H13N.C11H16.2C10H13Cl.3C10H12F2.C10H10FN.C10H13I.C9H11Br.C9H9Cl2F.C9H11Cl.C9H10F2.C7H10N2/c1-8(2)12-6-9(3)11(5)10(4)7-12;1-7(2)9-4-8(3)5-10(6-9)11(12,13)14;1-7(2)10-5-8(3)11(12)9(4)6-10;1-8(2)11-6-5-10(12-4)7-9(11)3;1-8(2)11-5-4-9(3)6-10(11)7-12;1-8(2)11-6-5-9(3)7-10(11)4;1-7(2)9-4-5-10(11)8(3)6-9;1-7(2)9-5-4-8(3)6-10(9)11;1-6(2)8-5-9(11)7(3)4-10(8)12;1-6(2)8-4-7(3)9(11)5-10(8)12;1-6(2)8-4-5-9(11)7(3)10(8)12;1-7(2)8-4-5-9(11)10(6-8)12-3;1-7(2)9-4-5-10(11)8(3)6-9;1-7(2)8-3-5-9(10)6-4-8;1-5(2)6-3-7(10)9(12)8(11)4-6;1-7(2)8-3-5-9(10)6-4-8;1-6(2)9-7(10)4-3-5-8(9)11;1-6(2)7-5-8-3-4-9-7/h6-8H,1-5H3;4-7H,1-3H3;5-7H,1-4H3;5-8H,1-3H3;4-6,8H,1-3H3;5-8H,1-4H3;2*4-7H,1-3H3;3*4-6H,1-3H3;4-7H,1-2H3;4-7H,1-3H3;3-7H,1-2H3;3-5H,1-2H3;3-7H,1-2H3;3-6H,1-2H3;3-6H,1-2H3
• InChIKey: GEOYACWHSNKKPS-UHFFFAOYSA-N
• XLogP: 62.46
• TPSA: 58.29 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 18
• Heavy Atoms: 206
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	3107.85
LogP ≤ 5	62.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-propan-2-ylbenzene;1-chloro-2-methyl-4-propan-2-ylbenzene;2-chloro-4-methyl-1-propan-2-ylbenzene;1-chloro-4-propan-2-ylbenzene;1,3-dichloro-2-fluoro-5-propan-2-ylbenzene;1,3-difluoro-2-methyl-4-propan-2-ylbenzene;1,4-difluoro-2-methyl-5-propan-2-ylbenzene;1,5-difluoro-2-methyl-4-propan-2-ylbenzene;1,3-difluoro-2-propan-2-ylbenzene;2,4-dimethyl-1-propan-2-ylbenzene;2-fluoro-1,3-dimethyl-5-propan-2-ylbenzene;1-fluoro-2-isocyano-4-propan-2-ylbenzene;1-iodo-2-methyl-4-propan-2-ylbenzene;4-isocyano-2-methyl-1-propan-2-ylbenzene;5-methyl-2-propan-2-ylbenzonitrile;1-methyl-3-propan-2-yl-5-(trifluoromethyl)benzene;2-propan-2-ylpyrazine;1,2,3-trimethyl-5-propan-2-ylbenzene?

The IUPAC name of 1-bromo-4-propan-2-ylbenzene;1-chloro-2-methyl-4-propan-2-ylbenzene;2-chloro-4-methyl-1-propan-2-ylbenzene;1-chloro-4-propan-2-ylbenzene;1,3-dichloro-2-fluoro-5-propan-2-ylbenzene;1,3-difluoro-2-methyl-4-propan-2-ylbenzene;1,4-difluoro-2-methyl-5-propan-2-ylbenzene;1,5-difluoro-2-methyl-4-propan-2-ylbenzene;1,3-difluoro-2-propan-2-ylbenzene;2,4-dimethyl-1-propan-2-ylbenzene;2-fluoro-1,3-dimethyl-5-propan-2-ylbenzene;1-fluoro-2-isocyano-4-propan-2-ylbenzene;1-iodo-2-methyl-4-propan-2-ylbenzene;4-isocyano-2-methyl-1-propan-2-ylbenzene;5-methyl-2-propan-2-ylbenzonitrile;1-methyl-3-propan-2-yl-5-(trifluoromethyl)benzene;2-propan-2-ylpyrazine;1,2,3-trimethyl-5-propan-2-ylbenzene (CID 158232792) is 1-bromo-4-propan-2-ylbenzene;1-chloro-2-methyl-4-propan-2-ylbenzene;2-chloro-4-methyl-1-propan-2-ylbenzene;1-chloro-4-propan-2-ylbenzene;1,3-dichloro-2-fluoro-5-propan-2-ylbenzene;1,3-difluoro-2-methyl-4-propan-2-ylbenzene;1,4-difluoro-2-methyl-5-propan-2-ylbenzene;1,5-difluoro-2-methyl-4-propan-2-ylbenzene;1,3-difluoro-2-propan-2-ylbenzene;2,4-dimethyl-1-propan-2-ylbenzene;2-fluoro-1,3-dimethyl-5-propan-2-ylbenzene;1-fluoro-2-isocyano-4-propan-2-ylbenzene;1-iodo-2-methyl-4-propan-2-ylbenzene;4-isocyano-2-methyl-1-propan-2-ylbenzene;5-methyl-2-propan-2-ylbenzonitrile;1-methyl-3-propan-2-yl-5-(trifluoromethyl)benzene;2-propan-2-ylpyrazine;1,2,3-trimethyl-5-propan-2-ylbenzene.

What is the SMILES notation for 1-bromo-4-propan-2-ylbenzene;1-chloro-2-methyl-4-propan-2-ylbenzene;2-chloro-4-methyl-1-propan-2-ylbenzene;1-chloro-4-propan-2-ylbenzene;1,3-dichloro-2-fluoro-5-propan-2-ylbenzene;1,3-difluoro-2-methyl-4-propan-2-ylbenzene;1,4-difluoro-2-methyl-5-propan-2-ylbenzene;1,5-difluoro-2-methyl-4-propan-2-ylbenzene;1,3-difluoro-2-propan-2-ylbenzene;2,4-dimethyl-1-propan-2-ylbenzene;2-fluoro-1,3-dimethyl-5-propan-2-ylbenzene;1-fluoro-2-isocyano-4-propan-2-ylbenzene;1-iodo-2-methyl-4-propan-2-ylbenzene;4-isocyano-2-methyl-1-propan-2-ylbenzene;5-methyl-2-propan-2-ylbenzonitrile;1-methyl-3-propan-2-yl-5-(trifluoromethyl)benzene;2-propan-2-ylpyrazine;1,2,3-trimethyl-5-propan-2-ylbenzene?

The canonical SMILES for 1-bromo-4-propan-2-ylbenzene;1-chloro-2-methyl-4-propan-2-ylbenzene;2-chloro-4-methyl-1-propan-2-ylbenzene;1-chloro-4-propan-2-ylbenzene;1,3-dichloro-2-fluoro-5-propan-2-ylbenzene;1,3-difluoro-2-methyl-4-propan-2-ylbenzene;1,4-difluoro-2-methyl-5-propan-2-ylbenzene;1,5-difluoro-2-methyl-4-propan-2-ylbenzene;1,3-difluoro-2-propan-2-ylbenzene;2,4-dimethyl-1-propan-2-ylbenzene;2-fluoro-1,3-dimethyl-5-propan-2-ylbenzene;1-fluoro-2-isocyano-4-propan-2-ylbenzene;1-iodo-2-methyl-4-propan-2-ylbenzene;4-isocyano-2-methyl-1-propan-2-ylbenzene;5-methyl-2-propan-2-ylbenzonitrile;1-methyl-3-propan-2-yl-5-(trifluoromethyl)benzene;2-propan-2-ylpyrazine;1,2,3-trimethyl-5-propan-2-ylbenzene is CC(C)c1c(F)cccc1F.CC(C)c1cc(Cl)c(F)c(Cl)c1.CC(C)c1ccc(Br)cc1.CC(C)c1ccc(Cl)cc1.CC(C)c1cnccn1.Cc1c(F)ccc(C(C)C)c1F.Cc1cc(C(C)C)c(F)cc1F.Cc1cc(C(C)C)cc(C(F)(F)F)c1.Cc1cc(C(C)C)cc(C)c1C.Cc1cc(C(C)C)cc(C)c1F.Cc1cc(C(C)C)ccc1Cl.Cc1cc(C(C)C)ccc1I.Cc1cc(F)c(C(C)C)cc1F.Cc1ccc(C(C)C)c(C#N)c1.Cc1ccc(C(C)C)c(C)c1.Cc1ccc(C(C)C)c(Cl)c1.[C-]#[N+]c1cc(C(C)C)ccc1F.[C-]#[N+]c1ccc(C(C)C)c(C)c1.

What is the InChIKey of 1-bromo-4-propan-2-ylbenzene;1-chloro-2-methyl-4-propan-2-ylbenzene;2-chloro-4-methyl-1-propan-2-ylbenzene;1-chloro-4-propan-2-ylbenzene;1,3-dichloro-2-fluoro-5-propan-2-ylbenzene;1,3-difluoro-2-methyl-4-propan-2-ylbenzene;1,4-difluoro-2-methyl-5-propan-2-ylbenzene;1,5-difluoro-2-methyl-4-propan-2-ylbenzene;1,3-difluoro-2-propan-2-ylbenzene;2,4-dimethyl-1-propan-2-ylbenzene;2-fluoro-1,3-dimethyl-5-propan-2-ylbenzene;1-fluoro-2-isocyano-4-propan-2-ylbenzene;1-iodo-2-methyl-4-propan-2-ylbenzene;4-isocyano-2-methyl-1-propan-2-ylbenzene;5-methyl-2-propan-2-ylbenzonitrile;1-methyl-3-propan-2-yl-5-(trifluoromethyl)benzene;2-propan-2-ylpyrazine;1,2,3-trimethyl-5-propan-2-ylbenzene?

The InChIKey is GEOYACWHSNKKPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18.C11H13F3.C11H15F.2C11H13N.C11H16.2C10H13Cl.3C10H12F2.C10H10FN.C10H13I.C9H11Br.C9H9Cl2F.C9H11Cl.C9H10F2.C7H10N2/c1-8(2)12-6-9(3)11(5)10(4)7-12;1-7(2)9-4-8(3)5-10(6-9)11(12,13)14;1-7(2)10-5-8(3)11(12)9(4)6-10;1-8(2)11-6-5-10(12-4)7-9(11)3;1-8(2)11-5-4-9(3)6-10(11)7-12;1-8(2)11-6-5-9(3)7-10(11)4;1-7(2)9-4-5-10(11)8(3)6-9;1-7(2)9-5-4-8(3)6-10(9)11;1-6(2)8-5-9(11)7(3)4-10(8)12;1-6(2)8-4-7(3)9(11)5-10(8)12;1-6(2)8-4-5-9(11)7(3)10(8)12;1-7(2)8-4-5-9(11)10(6-8)12-3;1-7(2)9-4-5-10(11)8(3)6-9;1-7(2)8-3-5-9(10)6-4-8;1-5(2)6-3-7(10)9(12)8(11)4-6;1-7(2)8-3-5-9(10)6-4-8;1-6(2)9-7(10)4-3-5-8(9)11;1-6(2)7-5-8-3-4-9-7/h6-8H,1-5H3;4-7H,1-3H3;5-7H,1-4H3;5-8H,1-3H3;4-6,8H,1-3H3;5-8H,1-4H3;2*4-7H,1-3H3;3*4-6H,1-3H3;4-7H,1-2H3;4-7H,1-3H3;3-7H,1-2H3;3-5H,1-2H3;3-7H,1-2H3;3-6H,1-2H3;3-6H,1-2H3.

What are the key properties of 1-bromo-4-propan-2-ylbenzene;1-chloro-2-methyl-4-propan-2-ylbenzene;2-chloro-4-methyl-1-propan-2-ylbenzene;1-chloro-4-propan-2-ylbenzene;1,3-dichloro-2-fluoro-5-propan-2-ylbenzene;1,3-difluoro-2-methyl-4-propan-2-ylbenzene;1,4-difluoro-2-methyl-5-propan-2-ylbenzene;1,5-difluoro-2-methyl-4-propan-2-ylbenzene;1,3-difluoro-2-propan-2-ylbenzene;2,4-dimethyl-1-propan-2-ylbenzene;2-fluoro-1,3-dimethyl-5-propan-2-ylbenzene;1-fluoro-2-isocyano-4-propan-2-ylbenzene;1-iodo-2-methyl-4-propan-2-ylbenzene;4-isocyano-2-methyl-1-propan-2-ylbenzene;5-methyl-2-propan-2-ylbenzonitrile;1-methyl-3-propan-2-yl-5-(trifluoromethyl)benzene;2-propan-2-ylpyrazine;1,2,3-trimethyl-5-propan-2-ylbenzene?

1-bromo-4-propan-2-ylbenzene;1-chloro-2-methyl-4-propan-2-ylbenzene;2-chloro-4-methyl-1-propan-2-ylbenzene;1-chloro-4-propan-2-ylbenzene;1,3-dichloro-2-fluoro-5-propan-2-ylbenzene;1,3-difluoro-2-methyl-4-propan-2-ylbenzene;1,4-difluoro-2-methyl-5-propan-2-ylbenzene;1,5-difluoro-2-methyl-4-propan-2-ylbenzene;1,3-difluoro-2-propan-2-ylbenzene;2,4-dimethyl-1-propan-2-ylbenzene;2-fluoro-1,3-dimethyl-5-propan-2-ylbenzene;1-fluoro-2-isocyano-4-propan-2-ylbenzene;1-iodo-2-methyl-4-propan-2-ylbenzene;4-isocyano-2-methyl-1-propan-2-ylbenzene;5-methyl-2-propan-2-ylbenzonitrile;1-methyl-3-propan-2-yl-5-(trifluoromethyl)benzene;2-propan-2-ylpyrazine;1,2,3-trimethyl-5-propan-2-ylbenzene has a molecular weight of 3107.85 g/mol, XLogP of 62.46, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-bromo-4-propan-2-ylbenzene;1-chloro-2-methyl-4-propan-2-ylbenzene;2-chloro-4-methyl-1-propan-2-ylbenzene;1-chloro-4-propan-2-ylbenzene;1,3-dichloro-2-fluoro-5-propan-2-ylbenzene;1,3-difluoro-2-methyl-4-propan-2-ylbenzene;1,4-difluoro-2-methyl-5-propan-2-ylbenzene;1,5-difluoro-2-methyl-4-propan-2-ylbenzene;1,3-difluoro-2-propan-2-ylbenzene;2,4-dimethyl-1-propan-2-ylbenzene;2-fluoro-1,3-dimethyl-5-propan-2-ylbenzene;1-fluoro-2-isocyano-4-propan-2-ylbenzene;1-iodo-2-methyl-4-propan-2-ylbenzene;4-isocyano-2-methyl-1-propan-2-ylbenzene;5-methyl-2-propan-2-ylbenzonitrile;1-methyl-3-propan-2-yl-5-(trifluoromethyl)benzene;2-propan-2-ylpyrazine;1,2,3-trimethyl-5-propan-2-ylbenzene is sourced from PubChem (CID 158232792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).