3-chloro-1-fluoro-2,4,5-trimethylbenzene;1-chloro-2,3,5-trimethylbenzene;1-chloro-2,4,5-trimethylbenzene;2-chloro-1,3,4-trimethylbenzene;bis(1,3-difluoro-2,4,5-trimethylbenzene);bis(1,4-difluoro-2,3,5-trimethylbenzene);1-fluoro-2,4,5-trimethylbenzene;2-fluoro-1,3,4-trimethylbenzene;1-methoxy-2,4,5-trimethylbenzene;bis(2-methoxy-1,3,4-trimethylbenzene);1,2,3,4,5-pentamethylbenzene;bis(1,2,4-trimethylbenzene);2,3,5-trimethylpyridine;2,3,6-trimethylpyridine;bis(2,4,5-trimethylpyrimidine)

C179H229Cl4F11N6O3 — CID 159080396

About 3-chloro-1-fluoro-2,4,5-trimethylbenzene;1-chloro-2,3,5-trimethylbenzene;1-chloro-2,4,5-trimethylbenzene;2-chloro-1,3,4-trimethylbenzene;bis(1,3-difluoro-2,4,5-trimethylbenzene);bis(1,4-difluoro-2,3,5-trimethylbenzene);1-fluoro-2,4,5-trimethylbenzene;2-fluoro-1,3,4-trimethylbenzene;1-methoxy-2,4,5-trimethylbenzene;bis(2-methoxy-1,3,4-trimethylbenzene);1,2,3,4,5-pentamethylbenzene;bis(1,2,4-trimethylbenzene);2,3,5-trimethylpyridine;2,3,6-trimethylpyridine;bis(2,4,5-trimethylpyrimidine)

3-chloro-1-fluoro-2,4,5-trimethylbenzene;1-chloro-2,3,5-trimethylbenzene;1-chloro-2,4,5-trimethylbenzene;2-chloro-1,3,4-trimethylbenzene;bis(1,3-difluoro-2,4,5-trimethylbenzene);bis(1,4-difluoro-2,3,5-trimethylbenzene);1-fluoro-2,4,5-trimethylbenzene;2-fluoro-1,3,4-trimethylbenzene;1-methoxy-2,4,5-trimethylbenzene;bis(2-methoxy-1,3,4-trimethylbenzene);1,2,3,4,5-pentamethylbenzene;bis(1,2,4-trimethylbenzene);2,3,5-trimethylpyridine;2,3,6-trimethylpyridine;bis(2,4,5-trimethylpyrimidine) (PubChem CID 159080396) has the molecular formula C179H229Cl4F11N6O3 and a molecular weight of 2863.63 g/mol. Its IUPAC name is 3-chloro-1-fluoro-2,4,5-trimethylbenzene;1-chloro-2,3,5-trimethylbenzene;1-chloro-2,4,5-trimethylbenzene;2-chloro-1,3,4-trimethylbenzene;bis(1,3-difluoro-2,4,5-trimethylbenzene);bis(1,4-difluoro-2,3,5-trimethylbenzene);1-fluoro-2,4,5-trimethylbenzene;2-fluoro-1,3,4-trimethylbenzene;1-methoxy-2,4,5-trimethylbenzene;bis(2-methoxy-1,3,4-trimethylbenzene);1,2,3,4,5-pentamethylbenzene;bis(1,2,4-trimethylbenzene);2,3,5-trimethylpyridine;2,3,6-trimethylpyridine;bis(2,4,5-trimethylpyrimidine).

Molecular Properties

• Compound Name: 3-chloro-1-fluoro-2,4,5-trimethylbenzene;1-chloro-2,3,5-trimethylbenzene;1-chloro-2,4,5-trimethylbenzene;2-chloro-1,3,4-trimethylbenzene;bis(1,3-difluoro-2,4,5-trimethylbenzene);bis(1,4-difluoro-2,3,5-trimethylbenzene);1-fluoro-2,4,5-trimethylbenzene;2-fluoro-1,3,4-trimethylbenzene;1-methoxy-2,4,5-trimethylbenzene;bis(2-methoxy-1,3,4-trimethylbenzene);1,2,3,4,5-pentamethylbenzene;bis(1,2,4-trimethylbenzene);2,3,5-trimethylpyridine;2,3,6-trimethylpyridine;bis(2,4,5-trimethylpyrimidine)
• PubChem CID: 159080396
• Molecular Formula: C179H229Cl4F11N6O3
• Molecular Weight: 2863.63 g/mol
• Exact Mass: 2859.65
• IUPAC Name: 3-chloro-1-fluoro-2,4,5-trimethylbenzene;1-chloro-2,3,5-trimethylbenzene;1-chloro-2,4,5-trimethylbenzene;2-chloro-1,3,4-trimethylbenzene;bis(1,3-difluoro-2,4,5-trimethylbenzene);bis(1,4-difluoro-2,3,5-trimethylbenzene);1-fluoro-2,4,5-trimethylbenzene;2-fluoro-1,3,4-trimethylbenzene;1-methoxy-2,4,5-trimethylbenzene;bis(2-methoxy-1,3,4-trimethylbenzene);1,2,3,4,5-pentamethylbenzene;bis(1,2,4-trimethylbenzene);2,3,5-trimethylpyridine;2,3,6-trimethylpyridine;bis(2,4,5-trimethylpyrimidine)
• SMILES: COc1c(C)ccc(C)c1C.COc1c(C)ccc(C)c1C.COc1cc(C)c(C)cc1C.Cc1cc(C)c(C)c(C)c1C.Cc1cc(C)c(C)c(Cl)c1.Cc1cc(C)c(Cl)cc1C.Cc1cc(C)c(F)cc1C.Cc1cc(F)c(C)c(C)c1F.Cc1cc(F)c(C)c(C)c1F.Cc1cc(F)c(C)c(Cl)c1C.Cc1cc(F)c(C)c(F)c1C.Cc1cc(F)c(C)c(F)c1C.Cc1ccc(C)c(C)c1.Cc1ccc(C)c(C)c1.Cc1ccc(C)c(C)n1.Cc1ccc(C)c(Cl)c1C.Cc1ccc(C)c(F)c1C.Cc1cnc(C)c(C)c1.Cc1ncc(C)c(C)n1.Cc1ncc(C)c(C)n1
• InChI: InChI=1S/C11H16.3C10H14O.C9H10ClF.3C9H11Cl.4C9H10F2.2C9H11F.2C9H12.2C8H11N.2C7H10N2/c1-7-6-8(2)10(4)11(5)9(7)3;1-7-5-9(3)10(11-4)6-8(7)2;2*1-7-5-6-8(2)10(11-4)9(7)3;1-5-4-8(11)7(3)9(10)6(5)2;1-6-4-8(3)9(10)5-7(6)2;1-6-4-7(2)8(3)9(10)5-6;1-6-4-5-7(2)9(10)8(6)3;2*1-5-4-8(10)6(2)7(3)9(5)11;2*1-5-4-8(10)7(3)9(11)6(5)2;1-6-4-8(3)9(10)5-7(6)2;1-6-4-5-7(2)9(10)8(6)3;2*1-7-4-5-8(2)9(3)6-7;1-6-4-7(2)8(3)9-5-6;1-6-4-5-7(2)9-8(6)3;2*1-5-4-8-7(3)9-6(5)2/h6H,1-5H3;3*5-6H,1-4H3;4H,1-3H3;3*4-5H,1-3H3;4*4H,1-3H3;2*4-5H,1-3H3;2*4-6H,1-3H3;2*4-5H,1-3H3;2*4H,1-3H3
• InChIKey: KATZSGVYWVNESE-UHFFFAOYSA-N
• XLogP: 53.39
• TPSA: 105.03 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 203
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2863.63
LogP ≤ 5	53.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-fluoro-2,4,5-trimethylbenzene;1-chloro-2,3,5-trimethylbenzene;1-chloro-2,4,5-trimethylbenzene;2-chloro-1,3,4-trimethylbenzene;bis(1,3-difluoro-2,4,5-trimethylbenzene);bis(1,4-difluoro-2,3,5-trimethylbenzene);1-fluoro-2,4,5-trimethylbenzene;2-fluoro-1,3,4-trimethylbenzene;1-methoxy-2,4,5-trimethylbenzene;bis(2-methoxy-1,3,4-trimethylbenzene);1,2,3,4,5-pentamethylbenzene;bis(1,2,4-trimethylbenzene);2,3,5-trimethylpyridine;2,3,6-trimethylpyridine;bis(2,4,5-trimethylpyrimidine)?

The IUPAC name of 3-chloro-1-fluoro-2,4,5-trimethylbenzene;1-chloro-2,3,5-trimethylbenzene;1-chloro-2,4,5-trimethylbenzene;2-chloro-1,3,4-trimethylbenzene;bis(1,3-difluoro-2,4,5-trimethylbenzene);bis(1,4-difluoro-2,3,5-trimethylbenzene);1-fluoro-2,4,5-trimethylbenzene;2-fluoro-1,3,4-trimethylbenzene;1-methoxy-2,4,5-trimethylbenzene;bis(2-methoxy-1,3,4-trimethylbenzene);1,2,3,4,5-pentamethylbenzene;bis(1,2,4-trimethylbenzene);2,3,5-trimethylpyridine;2,3,6-trimethylpyridine;bis(2,4,5-trimethylpyrimidine) (CID 159080396) is 3-chloro-1-fluoro-2,4,5-trimethylbenzene;1-chloro-2,3,5-trimethylbenzene;1-chloro-2,4,5-trimethylbenzene;2-chloro-1,3,4-trimethylbenzene;bis(1,3-difluoro-2,4,5-trimethylbenzene);bis(1,4-difluoro-2,3,5-trimethylbenzene);1-fluoro-2,4,5-trimethylbenzene;2-fluoro-1,3,4-trimethylbenzene;1-methoxy-2,4,5-trimethylbenzene;bis(2-methoxy-1,3,4-trimethylbenzene);1,2,3,4,5-pentamethylbenzene;bis(1,2,4-trimethylbenzene);2,3,5-trimethylpyridine;2,3,6-trimethylpyridine;bis(2,4,5-trimethylpyrimidine).

What is the SMILES notation for 3-chloro-1-fluoro-2,4,5-trimethylbenzene;1-chloro-2,3,5-trimethylbenzene;1-chloro-2,4,5-trimethylbenzene;2-chloro-1,3,4-trimethylbenzene;bis(1,3-difluoro-2,4,5-trimethylbenzene);bis(1,4-difluoro-2,3,5-trimethylbenzene);1-fluoro-2,4,5-trimethylbenzene;2-fluoro-1,3,4-trimethylbenzene;1-methoxy-2,4,5-trimethylbenzene;bis(2-methoxy-1,3,4-trimethylbenzene);1,2,3,4,5-pentamethylbenzene;bis(1,2,4-trimethylbenzene);2,3,5-trimethylpyridine;2,3,6-trimethylpyridine;bis(2,4,5-trimethylpyrimidine)?

The canonical SMILES for 3-chloro-1-fluoro-2,4,5-trimethylbenzene;1-chloro-2,3,5-trimethylbenzene;1-chloro-2,4,5-trimethylbenzene;2-chloro-1,3,4-trimethylbenzene;bis(1,3-difluoro-2,4,5-trimethylbenzene);bis(1,4-difluoro-2,3,5-trimethylbenzene);1-fluoro-2,4,5-trimethylbenzene;2-fluoro-1,3,4-trimethylbenzene;1-methoxy-2,4,5-trimethylbenzene;bis(2-methoxy-1,3,4-trimethylbenzene);1,2,3,4,5-pentamethylbenzene;bis(1,2,4-trimethylbenzene);2,3,5-trimethylpyridine;2,3,6-trimethylpyridine;bis(2,4,5-trimethylpyrimidine) is COc1c(C)ccc(C)c1C.COc1c(C)ccc(C)c1C.COc1cc(C)c(C)cc1C.Cc1cc(C)c(C)c(C)c1C.Cc1cc(C)c(C)c(Cl)c1.Cc1cc(C)c(Cl)cc1C.Cc1cc(C)c(F)cc1C.Cc1cc(F)c(C)c(C)c1F.Cc1cc(F)c(C)c(C)c1F.Cc1cc(F)c(C)c(Cl)c1C.Cc1cc(F)c(C)c(F)c1C.Cc1cc(F)c(C)c(F)c1C.Cc1ccc(C)c(C)c1.Cc1ccc(C)c(C)c1.Cc1ccc(C)c(C)n1.Cc1ccc(C)c(Cl)c1C.Cc1ccc(C)c(F)c1C.Cc1cnc(C)c(C)c1.Cc1ncc(C)c(C)n1.Cc1ncc(C)c(C)n1.

What is the InChIKey of 3-chloro-1-fluoro-2,4,5-trimethylbenzene;1-chloro-2,3,5-trimethylbenzene;1-chloro-2,4,5-trimethylbenzene;2-chloro-1,3,4-trimethylbenzene;bis(1,3-difluoro-2,4,5-trimethylbenzene);bis(1,4-difluoro-2,3,5-trimethylbenzene);1-fluoro-2,4,5-trimethylbenzene;2-fluoro-1,3,4-trimethylbenzene;1-methoxy-2,4,5-trimethylbenzene;bis(2-methoxy-1,3,4-trimethylbenzene);1,2,3,4,5-pentamethylbenzene;bis(1,2,4-trimethylbenzene);2,3,5-trimethylpyridine;2,3,6-trimethylpyridine;bis(2,4,5-trimethylpyrimidine)?

The InChIKey is KATZSGVYWVNESE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16.3C10H14O.C9H10ClF.3C9H11Cl.4C9H10F2.2C9H11F.2C9H12.2C8H11N.2C7H10N2/c1-7-6-8(2)10(4)11(5)9(7)3;1-7-5-9(3)10(11-4)6-8(7)2;2*1-7-5-6-8(2)10(11-4)9(7)3;1-5-4-8(11)7(3)9(10)6(5)2;1-6-4-8(3)9(10)5-7(6)2;1-6-4-7(2)8(3)9(10)5-6;1-6-4-5-7(2)9(10)8(6)3;2*1-5-4-8(10)6(2)7(3)9(5)11;2*1-5-4-8(10)7(3)9(11)6(5)2;1-6-4-8(3)9(10)5-7(6)2;1-6-4-5-7(2)9(10)8(6)3;2*1-7-4-5-8(2)9(3)6-7;1-6-4-7(2)8(3)9-5-6;1-6-4-5-7(2)9-8(6)3;2*1-5-4-8-7(3)9-6(5)2/h6H,1-5H3;3*5-6H,1-4H3;4H,1-3H3;3*4-5H,1-3H3;4*4H,1-3H3;2*4-5H,1-3H3;2*4-6H,1-3H3;2*4-5H,1-3H3;2*4H,1-3H3.

What are the key properties of 3-chloro-1-fluoro-2,4,5-trimethylbenzene;1-chloro-2,3,5-trimethylbenzene;1-chloro-2,4,5-trimethylbenzene;2-chloro-1,3,4-trimethylbenzene;bis(1,3-difluoro-2,4,5-trimethylbenzene);bis(1,4-difluoro-2,3,5-trimethylbenzene);1-fluoro-2,4,5-trimethylbenzene;2-fluoro-1,3,4-trimethylbenzene;1-methoxy-2,4,5-trimethylbenzene;bis(2-methoxy-1,3,4-trimethylbenzene);1,2,3,4,5-pentamethylbenzene;bis(1,2,4-trimethylbenzene);2,3,5-trimethylpyridine;2,3,6-trimethylpyridine;bis(2,4,5-trimethylpyrimidine)?

3-chloro-1-fluoro-2,4,5-trimethylbenzene;1-chloro-2,3,5-trimethylbenzene;1-chloro-2,4,5-trimethylbenzene;2-chloro-1,3,4-trimethylbenzene;bis(1,3-difluoro-2,4,5-trimethylbenzene);bis(1,4-difluoro-2,3,5-trimethylbenzene);1-fluoro-2,4,5-trimethylbenzene;2-fluoro-1,3,4-trimethylbenzene;1-methoxy-2,4,5-trimethylbenzene;bis(2-methoxy-1,3,4-trimethylbenzene);1,2,3,4,5-pentamethylbenzene;bis(1,2,4-trimethylbenzene);2,3,5-trimethylpyridine;2,3,6-trimethylpyridine;bis(2,4,5-trimethylpyrimidine) has a molecular weight of 2863.63 g/mol, XLogP of 53.39, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-1-fluoro-2,4,5-trimethylbenzene;1-chloro-2,3,5-trimethylbenzene;1-chloro-2,4,5-trimethylbenzene;2-chloro-1,3,4-trimethylbenzene;bis(1,3-difluoro-2,4,5-trimethylbenzene);bis(1,4-difluoro-2,3,5-trimethylbenzene);1-fluoro-2,4,5-trimethylbenzene;2-fluoro-1,3,4-trimethylbenzene;1-methoxy-2,4,5-trimethylbenzene;bis(2-methoxy-1,3,4-trimethylbenzene);1,2,3,4,5-pentamethylbenzene;bis(1,2,4-trimethylbenzene);2,3,5-trimethylpyridine;2,3,6-trimethylpyridine;bis(2,4,5-trimethylpyrimidine) is sourced from PubChem (CID 159080396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).