1-bromo-2-fluoro-4-methyl-5-propan-2-ylbenzene;5-bromo-2-fluoro-1-methyl-3-propan-2-ylbenzene;4-bromo-1-methyl-2-propan-2-ylbenzene;2-bromo-5-methyl-4-propan-2-ylpyridine;1-chloro-2-fluoro-4-methyl-5-propan-2-ylbenzene;tris(1,3-difluoro-2-methyl-4-propan-2-ylbenzene);1,3-difluoro-4-methyl-2-propan-2-ylbenzene;bis(1,5-difluoro-2-methyl-4-propan-2-ylbenzene);1-fluoro-4-methyl-2-propan-2-ylbenzene;4-isocyano-1-methyl-2-propan-2-ylbenzene;methane;bis(1,2,4-trifluoro-3-methyl-5-propan-2-ylbenzene);2,3,4-trifluoro-1-methyl-5-propan-2-ylbenzene

C161H196Br4ClF25N2 — CID 158536768

About 1-bromo-2-fluoro-4-methyl-5-propan-2-ylbenzene;5-bromo-2-fluoro-1-methyl-3-propan-2-ylbenzene;4-bromo-1-methyl-2-propan-2-ylbenzene;2-bromo-5-methyl-4-propan-2-ylpyridine;1-chloro-2-fluoro-4-methyl-5-propan-2-ylbenzene;tris(1,3-difluoro-2-methyl-4-propan-2-ylbenzene);1,3-difluoro-4-methyl-2-propan-2-ylbenzene;bis(1,5-difluoro-2-methyl-4-propan-2-ylbenzene);1-fluoro-4-methyl-2-propan-2-ylbenzene;4-isocyano-1-methyl-2-propan-2-ylbenzene;methane;bis(1,2,4-trifluoro-3-methyl-5-propan-2-ylbenzene);2,3,4-trifluoro-1-methyl-5-propan-2-ylbenzene

1-bromo-2-fluoro-4-methyl-5-propan-2-ylbenzene;5-bromo-2-fluoro-1-methyl-3-propan-2-ylbenzene;4-bromo-1-methyl-2-propan-2-ylbenzene;2-bromo-5-methyl-4-propan-2-ylpyridine;1-chloro-2-fluoro-4-methyl-5-propan-2-ylbenzene;tris(1,3-difluoro-2-methyl-4-propan-2-ylbenzene);1,3-difluoro-4-methyl-2-propan-2-ylbenzene;bis(1,5-difluoro-2-methyl-4-propan-2-ylbenzene);1-fluoro-4-methyl-2-propan-2-ylbenzene;4-isocyano-1-methyl-2-propan-2-ylbenzene;methane;bis(1,2,4-trifluoro-3-methyl-5-propan-2-ylbenzene);2,3,4-trifluoro-1-methyl-5-propan-2-ylbenzene (PubChem CID 158536768) has the molecular formula C161H196Br4ClF25N2 and a molecular weight of 2989.37 g/mol. Its IUPAC name is 1-bromo-2-fluoro-4-methyl-5-propan-2-ylbenzene;5-bromo-2-fluoro-1-methyl-3-propan-2-ylbenzene;4-bromo-1-methyl-2-propan-2-ylbenzene;2-bromo-5-methyl-4-propan-2-ylpyridine;1-chloro-2-fluoro-4-methyl-5-propan-2-ylbenzene;tris(1,3-difluoro-2-methyl-4-propan-2-ylbenzene);1,3-difluoro-4-methyl-2-propan-2-ylbenzene;bis(1,5-difluoro-2-methyl-4-propan-2-ylbenzene);1-fluoro-4-methyl-2-propan-2-ylbenzene;4-isocyano-1-methyl-2-propan-2-ylbenzene;methane;bis(1,2,4-trifluoro-3-methyl-5-propan-2-ylbenzene);2,3,4-trifluoro-1-methyl-5-propan-2-ylbenzene.

Molecular Properties

• Compound Name: 1-bromo-2-fluoro-4-methyl-5-propan-2-ylbenzene;5-bromo-2-fluoro-1-methyl-3-propan-2-ylbenzene;4-bromo-1-methyl-2-propan-2-ylbenzene;2-bromo-5-methyl-4-propan-2-ylpyridine;1-chloro-2-fluoro-4-methyl-5-propan-2-ylbenzene;tris(1,3-difluoro-2-methyl-4-propan-2-ylbenzene);1,3-difluoro-4-methyl-2-propan-2-ylbenzene;bis(1,5-difluoro-2-methyl-4-propan-2-ylbenzene);1-fluoro-4-methyl-2-propan-2-ylbenzene;4-isocyano-1-methyl-2-propan-2-ylbenzene;methane;bis(1,2,4-trifluoro-3-methyl-5-propan-2-ylbenzene);2,3,4-trifluoro-1-methyl-5-propan-2-ylbenzene
• PubChem CID: 158536768
• Molecular Formula: C161H196Br4ClF25N2
• Molecular Weight: 2989.37 g/mol
• Exact Mass: 2983.14
• IUPAC Name: 1-bromo-2-fluoro-4-methyl-5-propan-2-ylbenzene;5-bromo-2-fluoro-1-methyl-3-propan-2-ylbenzene;4-bromo-1-methyl-2-propan-2-ylbenzene;2-bromo-5-methyl-4-propan-2-ylpyridine;1-chloro-2-fluoro-4-methyl-5-propan-2-ylbenzene;tris(1,3-difluoro-2-methyl-4-propan-2-ylbenzene);1,3-difluoro-4-methyl-2-propan-2-ylbenzene;bis(1,5-difluoro-2-methyl-4-propan-2-ylbenzene);1-fluoro-4-methyl-2-propan-2-ylbenzene;4-isocyano-1-methyl-2-propan-2-ylbenzene;methane;bis(1,2,4-trifluoro-3-methyl-5-propan-2-ylbenzene);2,3,4-trifluoro-1-methyl-5-propan-2-ylbenzene
• SMILES: C.Cc1c(F)c(F)cc(C(C)C)c1F.Cc1c(F)c(F)cc(C(C)C)c1F.Cc1c(F)ccc(C(C)C)c1F.Cc1c(F)ccc(C(C)C)c1F.Cc1c(F)ccc(C(C)C)c1F.Cc1cc(Br)cc(C(C)C)c1F.Cc1cc(C(C)C)c(F)c(F)c1F.Cc1cc(C(C)C)c(F)cc1F.Cc1cc(C(C)C)c(F)cc1F.Cc1cc(F)c(Br)cc1C(C)C.Cc1cc(F)c(Cl)cc1C(C)C.Cc1ccc(Br)cc1C(C)C.Cc1ccc(F)c(C(C)C)c1.Cc1ccc(F)c(C(C)C)c1F.Cc1cnc(Br)cc1C(C)C.[C-]#[N+]c1ccc(C)c(C(C)C)c1
• InChI: InChI=1S/C11H13N.2C10H12BrF.C10H13Br.C10H12ClF.3C10H11F3.6C10H12F2.C10H13F.C9H12BrN.CH4/c1-8(2)11-7-10(12-4)6-5-9(11)3;1-6(2)8-5-9(11)10(12)4-7(8)3;1-6(2)9-5-8(11)4-7(3)10(9)12;1-7(2)10-6-9(11)5-4-8(10)3;1-6(2)8-5-9(11)10(12)4-7(8)3;2*1-5(2)7-4-8(11)10(13)6(3)9(7)12;1-5(2)7-4-6(3)8(11)10(13)9(7)12;2*1-6(2)8-4-7(3)9(11)5-10(8)12;3*1-6(2)8-4-5-9(11)7(3)10(8)12;1-6(2)9-8(11)5-4-7(3)10(9)12;1-7(2)9-6-8(3)4-5-10(9)11;1-6(2)8-4-9(10)11-5-7(8)3;/h5-8H,1-3H3;2*4-6H,1-3H3;4-7H,1-3H3;4-6H,1-3H3;3*4-5H,1-3H3;6*4-6H,1-3H3;4-7H,1-3H3;4-6H,1-3H3;1H4
• InChIKey: HOAPQRCAZQETPD-UHFFFAOYSA-N
• XLogP: 57.66
• TPSA: 17.25 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 16
• Heavy Atoms: 193
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2989.37
LogP ≤ 5	57.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-fluoro-4-methyl-5-propan-2-ylbenzene;5-bromo-2-fluoro-1-methyl-3-propan-2-ylbenzene;4-bromo-1-methyl-2-propan-2-ylbenzene;2-bromo-5-methyl-4-propan-2-ylpyridine;1-chloro-2-fluoro-4-methyl-5-propan-2-ylbenzene;tris(1,3-difluoro-2-methyl-4-propan-2-ylbenzene);1,3-difluoro-4-methyl-2-propan-2-ylbenzene;bis(1,5-difluoro-2-methyl-4-propan-2-ylbenzene);1-fluoro-4-methyl-2-propan-2-ylbenzene;4-isocyano-1-methyl-2-propan-2-ylbenzene;methane;bis(1,2,4-trifluoro-3-methyl-5-propan-2-ylbenzene);2,3,4-trifluoro-1-methyl-5-propan-2-ylbenzene?

The IUPAC name of 1-bromo-2-fluoro-4-methyl-5-propan-2-ylbenzene;5-bromo-2-fluoro-1-methyl-3-propan-2-ylbenzene;4-bromo-1-methyl-2-propan-2-ylbenzene;2-bromo-5-methyl-4-propan-2-ylpyridine;1-chloro-2-fluoro-4-methyl-5-propan-2-ylbenzene;tris(1,3-difluoro-2-methyl-4-propan-2-ylbenzene);1,3-difluoro-4-methyl-2-propan-2-ylbenzene;bis(1,5-difluoro-2-methyl-4-propan-2-ylbenzene);1-fluoro-4-methyl-2-propan-2-ylbenzene;4-isocyano-1-methyl-2-propan-2-ylbenzene;methane;bis(1,2,4-trifluoro-3-methyl-5-propan-2-ylbenzene);2,3,4-trifluoro-1-methyl-5-propan-2-ylbenzene (CID 158536768) is 1-bromo-2-fluoro-4-methyl-5-propan-2-ylbenzene;5-bromo-2-fluoro-1-methyl-3-propan-2-ylbenzene;4-bromo-1-methyl-2-propan-2-ylbenzene;2-bromo-5-methyl-4-propan-2-ylpyridine;1-chloro-2-fluoro-4-methyl-5-propan-2-ylbenzene;tris(1,3-difluoro-2-methyl-4-propan-2-ylbenzene);1,3-difluoro-4-methyl-2-propan-2-ylbenzene;bis(1,5-difluoro-2-methyl-4-propan-2-ylbenzene);1-fluoro-4-methyl-2-propan-2-ylbenzene;4-isocyano-1-methyl-2-propan-2-ylbenzene;methane;bis(1,2,4-trifluoro-3-methyl-5-propan-2-ylbenzene);2,3,4-trifluoro-1-methyl-5-propan-2-ylbenzene.

What is the SMILES notation for 1-bromo-2-fluoro-4-methyl-5-propan-2-ylbenzene;5-bromo-2-fluoro-1-methyl-3-propan-2-ylbenzene;4-bromo-1-methyl-2-propan-2-ylbenzene;2-bromo-5-methyl-4-propan-2-ylpyridine;1-chloro-2-fluoro-4-methyl-5-propan-2-ylbenzene;tris(1,3-difluoro-2-methyl-4-propan-2-ylbenzene);1,3-difluoro-4-methyl-2-propan-2-ylbenzene;bis(1,5-difluoro-2-methyl-4-propan-2-ylbenzene);1-fluoro-4-methyl-2-propan-2-ylbenzene;4-isocyano-1-methyl-2-propan-2-ylbenzene;methane;bis(1,2,4-trifluoro-3-methyl-5-propan-2-ylbenzene);2,3,4-trifluoro-1-methyl-5-propan-2-ylbenzene?

The canonical SMILES for 1-bromo-2-fluoro-4-methyl-5-propan-2-ylbenzene;5-bromo-2-fluoro-1-methyl-3-propan-2-ylbenzene;4-bromo-1-methyl-2-propan-2-ylbenzene;2-bromo-5-methyl-4-propan-2-ylpyridine;1-chloro-2-fluoro-4-methyl-5-propan-2-ylbenzene;tris(1,3-difluoro-2-methyl-4-propan-2-ylbenzene);1,3-difluoro-4-methyl-2-propan-2-ylbenzene;bis(1,5-difluoro-2-methyl-4-propan-2-ylbenzene);1-fluoro-4-methyl-2-propan-2-ylbenzene;4-isocyano-1-methyl-2-propan-2-ylbenzene;methane;bis(1,2,4-trifluoro-3-methyl-5-propan-2-ylbenzene);2,3,4-trifluoro-1-methyl-5-propan-2-ylbenzene is C.Cc1c(F)c(F)cc(C(C)C)c1F.Cc1c(F)c(F)cc(C(C)C)c1F.Cc1c(F)ccc(C(C)C)c1F.Cc1c(F)ccc(C(C)C)c1F.Cc1c(F)ccc(C(C)C)c1F.Cc1cc(Br)cc(C(C)C)c1F.Cc1cc(C(C)C)c(F)c(F)c1F.Cc1cc(C(C)C)c(F)cc1F.Cc1cc(C(C)C)c(F)cc1F.Cc1cc(F)c(Br)cc1C(C)C.Cc1cc(F)c(Cl)cc1C(C)C.Cc1ccc(Br)cc1C(C)C.Cc1ccc(F)c(C(C)C)c1.Cc1ccc(F)c(C(C)C)c1F.Cc1cnc(Br)cc1C(C)C.[C-]#[N+]c1ccc(C)c(C(C)C)c1.

What is the InChIKey of 1-bromo-2-fluoro-4-methyl-5-propan-2-ylbenzene;5-bromo-2-fluoro-1-methyl-3-propan-2-ylbenzene;4-bromo-1-methyl-2-propan-2-ylbenzene;2-bromo-5-methyl-4-propan-2-ylpyridine;1-chloro-2-fluoro-4-methyl-5-propan-2-ylbenzene;tris(1,3-difluoro-2-methyl-4-propan-2-ylbenzene);1,3-difluoro-4-methyl-2-propan-2-ylbenzene;bis(1,5-difluoro-2-methyl-4-propan-2-ylbenzene);1-fluoro-4-methyl-2-propan-2-ylbenzene;4-isocyano-1-methyl-2-propan-2-ylbenzene;methane;bis(1,2,4-trifluoro-3-methyl-5-propan-2-ylbenzene);2,3,4-trifluoro-1-methyl-5-propan-2-ylbenzene?

The InChIKey is HOAPQRCAZQETPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N.2C10H12BrF.C10H13Br.C10H12ClF.3C10H11F3.6C10H12F2.C10H13F.C9H12BrN.CH4/c1-8(2)11-7-10(12-4)6-5-9(11)3;1-6(2)8-5-9(11)10(12)4-7(8)3;1-6(2)9-5-8(11)4-7(3)10(9)12;1-7(2)10-6-9(11)5-4-8(10)3;1-6(2)8-5-9(11)10(12)4-7(8)3;2*1-5(2)7-4-8(11)10(13)6(3)9(7)12;1-5(2)7-4-6(3)8(11)10(13)9(7)12;2*1-6(2)8-4-7(3)9(11)5-10(8)12;3*1-6(2)8-4-5-9(11)7(3)10(8)12;1-6(2)9-8(11)5-4-7(3)10(9)12;1-7(2)9-6-8(3)4-5-10(9)11;1-6(2)8-4-9(10)11-5-7(8)3;/h5-8H,1-3H3;2*4-6H,1-3H3;4-7H,1-3H3;4-6H,1-3H3;3*4-5H,1-3H3;6*4-6H,1-3H3;4-7H,1-3H3;4-6H,1-3H3;1H4.

What are the key properties of 1-bromo-2-fluoro-4-methyl-5-propan-2-ylbenzene;5-bromo-2-fluoro-1-methyl-3-propan-2-ylbenzene;4-bromo-1-methyl-2-propan-2-ylbenzene;2-bromo-5-methyl-4-propan-2-ylpyridine;1-chloro-2-fluoro-4-methyl-5-propan-2-ylbenzene;tris(1,3-difluoro-2-methyl-4-propan-2-ylbenzene);1,3-difluoro-4-methyl-2-propan-2-ylbenzene;bis(1,5-difluoro-2-methyl-4-propan-2-ylbenzene);1-fluoro-4-methyl-2-propan-2-ylbenzene;4-isocyano-1-methyl-2-propan-2-ylbenzene;methane;bis(1,2,4-trifluoro-3-methyl-5-propan-2-ylbenzene);2,3,4-trifluoro-1-methyl-5-propan-2-ylbenzene?

1-bromo-2-fluoro-4-methyl-5-propan-2-ylbenzene;5-bromo-2-fluoro-1-methyl-3-propan-2-ylbenzene;4-bromo-1-methyl-2-propan-2-ylbenzene;2-bromo-5-methyl-4-propan-2-ylpyridine;1-chloro-2-fluoro-4-methyl-5-propan-2-ylbenzene;tris(1,3-difluoro-2-methyl-4-propan-2-ylbenzene);1,3-difluoro-4-methyl-2-propan-2-ylbenzene;bis(1,5-difluoro-2-methyl-4-propan-2-ylbenzene);1-fluoro-4-methyl-2-propan-2-ylbenzene;4-isocyano-1-methyl-2-propan-2-ylbenzene;methane;bis(1,2,4-trifluoro-3-methyl-5-propan-2-ylbenzene);2,3,4-trifluoro-1-methyl-5-propan-2-ylbenzene has a molecular weight of 2989.37 g/mol, XLogP of 57.66, 16 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-bromo-2-fluoro-4-methyl-5-propan-2-ylbenzene;5-bromo-2-fluoro-1-methyl-3-propan-2-ylbenzene;4-bromo-1-methyl-2-propan-2-ylbenzene;2-bromo-5-methyl-4-propan-2-ylpyridine;1-chloro-2-fluoro-4-methyl-5-propan-2-ylbenzene;tris(1,3-difluoro-2-methyl-4-propan-2-ylbenzene);1,3-difluoro-4-methyl-2-propan-2-ylbenzene;bis(1,5-difluoro-2-methyl-4-propan-2-ylbenzene);1-fluoro-4-methyl-2-propan-2-ylbenzene;4-isocyano-1-methyl-2-propan-2-ylbenzene;methane;bis(1,2,4-trifluoro-3-methyl-5-propan-2-ylbenzene);2,3,4-trifluoro-1-methyl-5-propan-2-ylbenzene is sourced from PubChem (CID 158536768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).