1-bromo-2-fluoro-4-methylbenzene;1-bromo-3-fluoro-5-methylbenzene;1-bromo-4-methylbenzene;2-chloro-1,3-difluoro-5-methylbenzene;1-chloro-2-fluoro-4-methylbenzene;1-chloro-3-fluoro-5-methylbenzene;1-chloro-4-methylbenzene;1-chloro-4-methyl-2-(trifluoromethoxy)benzene;1,2-dichloro-4-methylbenzene;1,3-difluoro-2,5-dimethylbenzene;1,2-difluoro-4-methylbenzene;1,3-difluoro-5-methylbenzene;1-fluoro-2,3-dimethylbenzene;1-fluoro-3,5-dimethylbenzene;2-fluoro-1,4-dimethylbenzene;4-fluoro-1-methoxy-2-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-3-methyl-2-(trifluoromethyl)benzene;bis(1,2,3-trifluoro-5-methylbenzene)

C147H134Br3Cl7F30O2 — CID 167583739

About 1-bromo-2-fluoro-4-methylbenzene;1-bromo-3-fluoro-5-methylbenzene;1-bromo-4-methylbenzene;2-chloro-1,3-difluoro-5-methylbenzene;1-chloro-2-fluoro-4-methylbenzene;1-chloro-3-fluoro-5-methylbenzene;1-chloro-4-methylbenzene;1-chloro-4-methyl-2-(trifluoromethoxy)benzene;1,2-dichloro-4-methylbenzene;1,3-difluoro-2,5-dimethylbenzene;1,2-difluoro-4-methylbenzene;1,3-difluoro-5-methylbenzene;1-fluoro-2,3-dimethylbenzene;1-fluoro-3,5-dimethylbenzene;2-fluoro-1,4-dimethylbenzene;4-fluoro-1-methoxy-2-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-3-methyl-2-(trifluoromethyl)benzene;bis(1,2,3-trifluoro-5-methylbenzene)

1-bromo-2-fluoro-4-methylbenzene;1-bromo-3-fluoro-5-methylbenzene;1-bromo-4-methylbenzene;2-chloro-1,3-difluoro-5-methylbenzene;1-chloro-2-fluoro-4-methylbenzene;1-chloro-3-fluoro-5-methylbenzene;1-chloro-4-methylbenzene;1-chloro-4-methyl-2-(trifluoromethoxy)benzene;1,2-dichloro-4-methylbenzene;1,3-difluoro-2,5-dimethylbenzene;1,2-difluoro-4-methylbenzene;1,3-difluoro-5-methylbenzene;1-fluoro-2,3-dimethylbenzene;1-fluoro-3,5-dimethylbenzene;2-fluoro-1,4-dimethylbenzene;4-fluoro-1-methoxy-2-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-3-methyl-2-(trifluoromethyl)benzene;bis(1,2,3-trifluoro-5-methylbenzene) (PubChem CID 167583739) has the molecular formula C147H134Br3Cl7F30O2 and a molecular weight of 2990.51 g/mol. Its IUPAC name is 1-bromo-2-fluoro-4-methylbenzene;1-bromo-3-fluoro-5-methylbenzene;1-bromo-4-methylbenzene;2-chloro-1,3-difluoro-5-methylbenzene;1-chloro-2-fluoro-4-methylbenzene;1-chloro-3-fluoro-5-methylbenzene;1-chloro-4-methylbenzene;1-chloro-4-methyl-2-(trifluoromethoxy)benzene;1,2-dichloro-4-methylbenzene;1,3-difluoro-2,5-dimethylbenzene;1,2-difluoro-4-methylbenzene;1,3-difluoro-5-methylbenzene;1-fluoro-2,3-dimethylbenzene;1-fluoro-3,5-dimethylbenzene;2-fluoro-1,4-dimethylbenzene;4-fluoro-1-methoxy-2-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-3-methyl-2-(trifluoromethyl)benzene;bis(1,2,3-trifluoro-5-methylbenzene).

Molecular Properties

• Compound Name: 1-bromo-2-fluoro-4-methylbenzene;1-bromo-3-fluoro-5-methylbenzene;1-bromo-4-methylbenzene;2-chloro-1,3-difluoro-5-methylbenzene;1-chloro-2-fluoro-4-methylbenzene;1-chloro-3-fluoro-5-methylbenzene;1-chloro-4-methylbenzene;1-chloro-4-methyl-2-(trifluoromethoxy)benzene;1,2-dichloro-4-methylbenzene;1,3-difluoro-2,5-dimethylbenzene;1,2-difluoro-4-methylbenzene;1,3-difluoro-5-methylbenzene;1-fluoro-2,3-dimethylbenzene;1-fluoro-3,5-dimethylbenzene;2-fluoro-1,4-dimethylbenzene;4-fluoro-1-methoxy-2-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-3-methyl-2-(trifluoromethyl)benzene;bis(1,2,3-trifluoro-5-methylbenzene)
• PubChem CID: 167583739
• Molecular Formula: C147H134Br3Cl7F30O2
• Molecular Weight: 2990.51 g/mol
• Exact Mass: 2982.53
• IUPAC Name: 1-bromo-2-fluoro-4-methylbenzene;1-bromo-3-fluoro-5-methylbenzene;1-bromo-4-methylbenzene;2-chloro-1,3-difluoro-5-methylbenzene;1-chloro-2-fluoro-4-methylbenzene;1-chloro-3-fluoro-5-methylbenzene;1-chloro-4-methylbenzene;1-chloro-4-methyl-2-(trifluoromethoxy)benzene;1,2-dichloro-4-methylbenzene;1,3-difluoro-2,5-dimethylbenzene;1,2-difluoro-4-methylbenzene;1,3-difluoro-5-methylbenzene;1-fluoro-2,3-dimethylbenzene;1-fluoro-3,5-dimethylbenzene;2-fluoro-1,4-dimethylbenzene;4-fluoro-1-methoxy-2-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-3-methyl-2-(trifluoromethyl)benzene;bis(1,2,3-trifluoro-5-methylbenzene)
• SMILES: COc1ccc(F)cc1C.Cc1cc(C)cc(F)c1.Cc1cc(F)c(C)c(F)c1.Cc1cc(F)c(Cl)c(F)c1.Cc1cc(F)c(F)c(F)c1.Cc1cc(F)c(F)c(F)c1.Cc1cc(F)cc(Br)c1.Cc1cc(F)cc(Cl)c1.Cc1cc(F)cc(F)c1.Cc1ccc(Br)c(F)c1.Cc1ccc(Br)cc1.Cc1ccc(C)c(F)c1.Cc1ccc(Cl)c(Cl)c1.Cc1ccc(Cl)c(F)c1.Cc1ccc(Cl)c(OC(F)(F)F)c1.Cc1ccc(Cl)cc1.Cc1ccc(F)c(F)c1.Cc1cccc(F)c1.Cc1cccc(F)c1C.Cc1cccc(F)c1C(F)(F)F
• InChI: InChI=1S/C8H6ClF3O.C8H6F4.C8H8F2.C8H9FO.3C8H9F.2C7H6BrF.C7H7Br.C7H6Cl2.C7H5ClF2.2C7H6ClF.C7H7Cl.2C7H5F3.2C7H6F2.C7H7F/c1-5-2-3-6(9)7(4-5)13-8(10,11)12;1-5-3-2-4-6(9)7(5)8(10,11)12;1-5-3-7(9)6(2)8(10)4-5;1-6-5-7(9)3-4-8(6)10-2;1-6-3-7(2)5-8(9)4-6;1-6-3-4-7(2)8(9)5-6;1-6-4-3-5-8(9)7(6)2;1-5-2-6(8)4-7(9)3-5;1-5-2-3-6(8)7(9)4-5;1-6-2-4-7(8)5-3-6;1-5-2-3-6(8)7(9)4-5;1-4-2-5(9)7(8)6(10)3-4;1-5-2-6(8)4-7(9)3-5;1-5-2-3-6(8)7(9)4-5;1-6-2-4-7(8)5-3-6;2*1-4-2-5(8)7(10)6(9)3-4;1-5-2-6(8)4-7(9)3-5;1-5-2-3-6(8)7(9)4-5;1-6-3-2-4-7(8)5-6/h2-4H,1H3;2-4H,1H3;3-4H,1-2H3;3-5H,1-2H3;3*3-5H,1-2H3;2*2-4H,1H3;2-5H,1H3;2-4H,1H3;2-3H,1H3;2*2-4H,1H3;2-5H,1H3;2*2-3H,1H3;2*2-4H,1H3;2-5H,1H3
• InChIKey: HNBAHTALNXDFLN-UHFFFAOYSA-N
• XLogP: 53.26
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 189
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2990.51
LogP ≤ 5	53.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-fluoro-4-methylbenzene;1-bromo-3-fluoro-5-methylbenzene;1-bromo-4-methylbenzene;2-chloro-1,3-difluoro-5-methylbenzene;1-chloro-2-fluoro-4-methylbenzene;1-chloro-3-fluoro-5-methylbenzene;1-chloro-4-methylbenzene;1-chloro-4-methyl-2-(trifluoromethoxy)benzene;1,2-dichloro-4-methylbenzene;1,3-difluoro-2,5-dimethylbenzene;1,2-difluoro-4-methylbenzene;1,3-difluoro-5-methylbenzene;1-fluoro-2,3-dimethylbenzene;1-fluoro-3,5-dimethylbenzene;2-fluoro-1,4-dimethylbenzene;4-fluoro-1-methoxy-2-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-3-methyl-2-(trifluoromethyl)benzene;bis(1,2,3-trifluoro-5-methylbenzene)?

The IUPAC name of 1-bromo-2-fluoro-4-methylbenzene;1-bromo-3-fluoro-5-methylbenzene;1-bromo-4-methylbenzene;2-chloro-1,3-difluoro-5-methylbenzene;1-chloro-2-fluoro-4-methylbenzene;1-chloro-3-fluoro-5-methylbenzene;1-chloro-4-methylbenzene;1-chloro-4-methyl-2-(trifluoromethoxy)benzene;1,2-dichloro-4-methylbenzene;1,3-difluoro-2,5-dimethylbenzene;1,2-difluoro-4-methylbenzene;1,3-difluoro-5-methylbenzene;1-fluoro-2,3-dimethylbenzene;1-fluoro-3,5-dimethylbenzene;2-fluoro-1,4-dimethylbenzene;4-fluoro-1-methoxy-2-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-3-methyl-2-(trifluoromethyl)benzene;bis(1,2,3-trifluoro-5-methylbenzene) (CID 167583739) is 1-bromo-2-fluoro-4-methylbenzene;1-bromo-3-fluoro-5-methylbenzene;1-bromo-4-methylbenzene;2-chloro-1,3-difluoro-5-methylbenzene;1-chloro-2-fluoro-4-methylbenzene;1-chloro-3-fluoro-5-methylbenzene;1-chloro-4-methylbenzene;1-chloro-4-methyl-2-(trifluoromethoxy)benzene;1,2-dichloro-4-methylbenzene;1,3-difluoro-2,5-dimethylbenzene;1,2-difluoro-4-methylbenzene;1,3-difluoro-5-methylbenzene;1-fluoro-2,3-dimethylbenzene;1-fluoro-3,5-dimethylbenzene;2-fluoro-1,4-dimethylbenzene;4-fluoro-1-methoxy-2-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-3-methyl-2-(trifluoromethyl)benzene;bis(1,2,3-trifluoro-5-methylbenzene).

What is the SMILES notation for 1-bromo-2-fluoro-4-methylbenzene;1-bromo-3-fluoro-5-methylbenzene;1-bromo-4-methylbenzene;2-chloro-1,3-difluoro-5-methylbenzene;1-chloro-2-fluoro-4-methylbenzene;1-chloro-3-fluoro-5-methylbenzene;1-chloro-4-methylbenzene;1-chloro-4-methyl-2-(trifluoromethoxy)benzene;1,2-dichloro-4-methylbenzene;1,3-difluoro-2,5-dimethylbenzene;1,2-difluoro-4-methylbenzene;1,3-difluoro-5-methylbenzene;1-fluoro-2,3-dimethylbenzene;1-fluoro-3,5-dimethylbenzene;2-fluoro-1,4-dimethylbenzene;4-fluoro-1-methoxy-2-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-3-methyl-2-(trifluoromethyl)benzene;bis(1,2,3-trifluoro-5-methylbenzene)?

The canonical SMILES for 1-bromo-2-fluoro-4-methylbenzene;1-bromo-3-fluoro-5-methylbenzene;1-bromo-4-methylbenzene;2-chloro-1,3-difluoro-5-methylbenzene;1-chloro-2-fluoro-4-methylbenzene;1-chloro-3-fluoro-5-methylbenzene;1-chloro-4-methylbenzene;1-chloro-4-methyl-2-(trifluoromethoxy)benzene;1,2-dichloro-4-methylbenzene;1,3-difluoro-2,5-dimethylbenzene;1,2-difluoro-4-methylbenzene;1,3-difluoro-5-methylbenzene;1-fluoro-2,3-dimethylbenzene;1-fluoro-3,5-dimethylbenzene;2-fluoro-1,4-dimethylbenzene;4-fluoro-1-methoxy-2-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-3-methyl-2-(trifluoromethyl)benzene;bis(1,2,3-trifluoro-5-methylbenzene) is COc1ccc(F)cc1C.Cc1cc(C)cc(F)c1.Cc1cc(F)c(C)c(F)c1.Cc1cc(F)c(Cl)c(F)c1.Cc1cc(F)c(F)c(F)c1.Cc1cc(F)c(F)c(F)c1.Cc1cc(F)cc(Br)c1.Cc1cc(F)cc(Cl)c1.Cc1cc(F)cc(F)c1.Cc1ccc(Br)c(F)c1.Cc1ccc(Br)cc1.Cc1ccc(C)c(F)c1.Cc1ccc(Cl)c(Cl)c1.Cc1ccc(Cl)c(F)c1.Cc1ccc(Cl)c(OC(F)(F)F)c1.Cc1ccc(Cl)cc1.Cc1ccc(F)c(F)c1.Cc1cccc(F)c1.Cc1cccc(F)c1C.Cc1cccc(F)c1C(F)(F)F.

What is the InChIKey of 1-bromo-2-fluoro-4-methylbenzene;1-bromo-3-fluoro-5-methylbenzene;1-bromo-4-methylbenzene;2-chloro-1,3-difluoro-5-methylbenzene;1-chloro-2-fluoro-4-methylbenzene;1-chloro-3-fluoro-5-methylbenzene;1-chloro-4-methylbenzene;1-chloro-4-methyl-2-(trifluoromethoxy)benzene;1,2-dichloro-4-methylbenzene;1,3-difluoro-2,5-dimethylbenzene;1,2-difluoro-4-methylbenzene;1,3-difluoro-5-methylbenzene;1-fluoro-2,3-dimethylbenzene;1-fluoro-3,5-dimethylbenzene;2-fluoro-1,4-dimethylbenzene;4-fluoro-1-methoxy-2-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-3-methyl-2-(trifluoromethyl)benzene;bis(1,2,3-trifluoro-5-methylbenzene)?

The InChIKey is HNBAHTALNXDFLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClF3O.C8H6F4.C8H8F2.C8H9FO.3C8H9F.2C7H6BrF.C7H7Br.C7H6Cl2.C7H5ClF2.2C7H6ClF.C7H7Cl.2C7H5F3.2C7H6F2.C7H7F/c1-5-2-3-6(9)7(4-5)13-8(10,11)12;1-5-3-2-4-6(9)7(5)8(10,11)12;1-5-3-7(9)6(2)8(10)4-5;1-6-5-7(9)3-4-8(6)10-2;1-6-3-7(2)5-8(9)4-6;1-6-3-4-7(2)8(9)5-6;1-6-4-3-5-8(9)7(6)2;1-5-2-6(8)4-7(9)3-5;1-5-2-3-6(8)7(9)4-5;1-6-2-4-7(8)5-3-6;1-5-2-3-6(8)7(9)4-5;1-4-2-5(9)7(8)6(10)3-4;1-5-2-6(8)4-7(9)3-5;1-5-2-3-6(8)7(9)4-5;1-6-2-4-7(8)5-3-6;2*1-4-2-5(8)7(10)6(9)3-4;1-5-2-6(8)4-7(9)3-5;1-5-2-3-6(8)7(9)4-5;1-6-3-2-4-7(8)5-6/h2-4H,1H3;2-4H,1H3;3-4H,1-2H3;3-5H,1-2H3;3*3-5H,1-2H3;2*2-4H,1H3;2-5H,1H3;2-4H,1H3;2-3H,1H3;2*2-4H,1H3;2-5H,1H3;2*2-3H,1H3;2*2-4H,1H3;2-5H,1H3.

What are the key properties of 1-bromo-2-fluoro-4-methylbenzene;1-bromo-3-fluoro-5-methylbenzene;1-bromo-4-methylbenzene;2-chloro-1,3-difluoro-5-methylbenzene;1-chloro-2-fluoro-4-methylbenzene;1-chloro-3-fluoro-5-methylbenzene;1-chloro-4-methylbenzene;1-chloro-4-methyl-2-(trifluoromethoxy)benzene;1,2-dichloro-4-methylbenzene;1,3-difluoro-2,5-dimethylbenzene;1,2-difluoro-4-methylbenzene;1,3-difluoro-5-methylbenzene;1-fluoro-2,3-dimethylbenzene;1-fluoro-3,5-dimethylbenzene;2-fluoro-1,4-dimethylbenzene;4-fluoro-1-methoxy-2-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-3-methyl-2-(trifluoromethyl)benzene;bis(1,2,3-trifluoro-5-methylbenzene)?

1-bromo-2-fluoro-4-methylbenzene;1-bromo-3-fluoro-5-methylbenzene;1-bromo-4-methylbenzene;2-chloro-1,3-difluoro-5-methylbenzene;1-chloro-2-fluoro-4-methylbenzene;1-chloro-3-fluoro-5-methylbenzene;1-chloro-4-methylbenzene;1-chloro-4-methyl-2-(trifluoromethoxy)benzene;1,2-dichloro-4-methylbenzene;1,3-difluoro-2,5-dimethylbenzene;1,2-difluoro-4-methylbenzene;1,3-difluoro-5-methylbenzene;1-fluoro-2,3-dimethylbenzene;1-fluoro-3,5-dimethylbenzene;2-fluoro-1,4-dimethylbenzene;4-fluoro-1-methoxy-2-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-3-methyl-2-(trifluoromethyl)benzene;bis(1,2,3-trifluoro-5-methylbenzene) has a molecular weight of 2990.51 g/mol, XLogP of 53.26, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-bromo-2-fluoro-4-methylbenzene;1-bromo-3-fluoro-5-methylbenzene;1-bromo-4-methylbenzene;2-chloro-1,3-difluoro-5-methylbenzene;1-chloro-2-fluoro-4-methylbenzene;1-chloro-3-fluoro-5-methylbenzene;1-chloro-4-methylbenzene;1-chloro-4-methyl-2-(trifluoromethoxy)benzene;1,2-dichloro-4-methylbenzene;1,3-difluoro-2,5-dimethylbenzene;1,2-difluoro-4-methylbenzene;1,3-difluoro-5-methylbenzene;1-fluoro-2,3-dimethylbenzene;1-fluoro-3,5-dimethylbenzene;2-fluoro-1,4-dimethylbenzene;4-fluoro-1-methoxy-2-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-3-methyl-2-(trifluoromethyl)benzene;bis(1,2,3-trifluoro-5-methylbenzene) is sourced from PubChem (CID 167583739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).