1-chloro-4-methylbenzene;2,6-difluoro-4-methylphenol;1,4-dimethylimidazole;1-ethynoxy-4-methylbenzene;1-ethynyl-4-methylbenzene;1-fluoro-4-methylbenzene;1-methylnaphthalene;4-methylphenol;1-methyl-4-phenylbenzene;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylthiophene;3-methylthiophene;molecular hydrogen;toluene;1,3,5-trimethylbenzene

C119H139ClF3N5O3S2 — CID 157358922

About 1-chloro-4-methylbenzene;2,6-difluoro-4-methylphenol;1,4-dimethylimidazole;1-ethynoxy-4-methylbenzene;1-ethynyl-4-methylbenzene;1-fluoro-4-methylbenzene;1-methylnaphthalene;4-methylphenol;1-methyl-4-phenylbenzene;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylthiophene;3-methylthiophene;molecular hydrogen;toluene;1,3,5-trimethylbenzene

1-chloro-4-methylbenzene;2,6-difluoro-4-methylphenol;1,4-dimethylimidazole;1-ethynoxy-4-methylbenzene;1-ethynyl-4-methylbenzene;1-fluoro-4-methylbenzene;1-methylnaphthalene;4-methylphenol;1-methyl-4-phenylbenzene;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylthiophene;3-methylthiophene;molecular hydrogen;toluene;1,3,5-trimethylbenzene (PubChem CID 157358922) has the molecular formula C119H139ClF3N5O3S2 and a molecular weight of 1844.03 g/mol. Its IUPAC name is 1-chloro-4-methylbenzene;2,6-difluoro-4-methylphenol;1,4-dimethylimidazole;1-ethynoxy-4-methylbenzene;1-ethynyl-4-methylbenzene;1-fluoro-4-methylbenzene;1-methylnaphthalene;4-methylphenol;1-methyl-4-phenylbenzene;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylthiophene;3-methylthiophene;molecular hydrogen;toluene;1,3,5-trimethylbenzene.

Molecular Properties

• Compound Name: 1-chloro-4-methylbenzene;2,6-difluoro-4-methylphenol;1,4-dimethylimidazole;1-ethynoxy-4-methylbenzene;1-ethynyl-4-methylbenzene;1-fluoro-4-methylbenzene;1-methylnaphthalene;4-methylphenol;1-methyl-4-phenylbenzene;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylthiophene;3-methylthiophene;molecular hydrogen;toluene;1,3,5-trimethylbenzene
• PubChem CID: 157358922
• Molecular Formula: C119H139ClF3N5O3S2
• Molecular Weight: 1844.03 g/mol
• Exact Mass: 1842.00
• IUPAC Name: 1-chloro-4-methylbenzene;2,6-difluoro-4-methylphenol;1,4-dimethylimidazole;1-ethynoxy-4-methylbenzene;1-ethynyl-4-methylbenzene;1-fluoro-4-methylbenzene;1-methylnaphthalene;4-methylphenol;1-methyl-4-phenylbenzene;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylthiophene;3-methylthiophene;molecular hydrogen;toluene;1,3,5-trimethylbenzene
• SMILES: C#COc1ccc(C)cc1.C#Cc1ccc(C)cc1.Cc1cc(C)cc(C)c1.Cc1cc(F)c(O)c(F)c1.Cc1ccc(-c2ccccc2)cc1.Cc1ccc(Cl)cc1.Cc1ccc(F)cc1.Cc1ccc(O)cc1.Cc1cccc2ccccc12.Cc1ccccc1.Cc1ccccn1.Cc1cccnc1.Cc1cccs1.Cc1ccncc1.Cc1ccsc1.Cc1cn(C)cn1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C13H12.C11H10.C9H8O.C9H12.C9H8.C7H7Cl.C7H6F2O.C7H7F.C7H8O.C7H8.3C6H7N.C5H8N2.2C5H6S.6H2/c1-11-7-9-13(10-8-11)12-5-3-2-4-6-12;1-9-5-4-7-10-6-2-3-8-11(9)10;1-3-10-9-6-4-8(2)5-7-9;1-7-4-8(2)6-9(3)5-7;1-3-9-6-4-8(2)5-7-9;1-6-2-4-7(8)5-3-6;1-4-2-5(8)7(10)6(9)3-4;2*1-6-2-4-7(8)5-3-6;1-7-5-3-2-4-6-7;1-6-2-4-7-5-3-6;1-6-3-2-4-7-5-6;1-6-4-2-3-5-7-6;1-5-3-7(2)4-6-5;1-5-2-3-6-4-5;1-5-3-2-4-6-5;;;;;;/h2-10H,1H3;2-8H,1H3;1,4-7H,2H3;4-6H,1-3H3;1,4-7H,2H3;2-5H,1H3;2-3,10H,1H3;2-5H,1H3;2-5,8H,1H3;2-6H,1H3;3*2-5H,1H3;3-4H,1-2H3;2*2-4H,1H3;6*1H
• InChIKey: BIKHVOIQAXMSBM-UHFFFAOYSA-N
• XLogP: 34.31
• TPSA: 106.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 2
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1844.03
LogP ≤ 5	34.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-methylbenzene;2,6-difluoro-4-methylphenol;1,4-dimethylimidazole;1-ethynoxy-4-methylbenzene;1-ethynyl-4-methylbenzene;1-fluoro-4-methylbenzene;1-methylnaphthalene;4-methylphenol;1-methyl-4-phenylbenzene;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylthiophene;3-methylthiophene;molecular hydrogen;toluene;1,3,5-trimethylbenzene?

The IUPAC name of 1-chloro-4-methylbenzene;2,6-difluoro-4-methylphenol;1,4-dimethylimidazole;1-ethynoxy-4-methylbenzene;1-ethynyl-4-methylbenzene;1-fluoro-4-methylbenzene;1-methylnaphthalene;4-methylphenol;1-methyl-4-phenylbenzene;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylthiophene;3-methylthiophene;molecular hydrogen;toluene;1,3,5-trimethylbenzene (CID 157358922) is 1-chloro-4-methylbenzene;2,6-difluoro-4-methylphenol;1,4-dimethylimidazole;1-ethynoxy-4-methylbenzene;1-ethynyl-4-methylbenzene;1-fluoro-4-methylbenzene;1-methylnaphthalene;4-methylphenol;1-methyl-4-phenylbenzene;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylthiophene;3-methylthiophene;molecular hydrogen;toluene;1,3,5-trimethylbenzene.

What is the SMILES notation for 1-chloro-4-methylbenzene;2,6-difluoro-4-methylphenol;1,4-dimethylimidazole;1-ethynoxy-4-methylbenzene;1-ethynyl-4-methylbenzene;1-fluoro-4-methylbenzene;1-methylnaphthalene;4-methylphenol;1-methyl-4-phenylbenzene;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylthiophene;3-methylthiophene;molecular hydrogen;toluene;1,3,5-trimethylbenzene?

The canonical SMILES for 1-chloro-4-methylbenzene;2,6-difluoro-4-methylphenol;1,4-dimethylimidazole;1-ethynoxy-4-methylbenzene;1-ethynyl-4-methylbenzene;1-fluoro-4-methylbenzene;1-methylnaphthalene;4-methylphenol;1-methyl-4-phenylbenzene;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylthiophene;3-methylthiophene;molecular hydrogen;toluene;1,3,5-trimethylbenzene is C#COc1ccc(C)cc1.C#Cc1ccc(C)cc1.Cc1cc(C)cc(C)c1.Cc1cc(F)c(O)c(F)c1.Cc1ccc(-c2ccccc2)cc1.Cc1ccc(Cl)cc1.Cc1ccc(F)cc1.Cc1ccc(O)cc1.Cc1cccc2ccccc12.Cc1ccccc1.Cc1ccccn1.Cc1cccnc1.Cc1cccs1.Cc1ccncc1.Cc1ccsc1.Cc1cn(C)cn1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of 1-chloro-4-methylbenzene;2,6-difluoro-4-methylphenol;1,4-dimethylimidazole;1-ethynoxy-4-methylbenzene;1-ethynyl-4-methylbenzene;1-fluoro-4-methylbenzene;1-methylnaphthalene;4-methylphenol;1-methyl-4-phenylbenzene;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylthiophene;3-methylthiophene;molecular hydrogen;toluene;1,3,5-trimethylbenzene?

The InChIKey is BIKHVOIQAXMSBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12.C11H10.C9H8O.C9H12.C9H8.C7H7Cl.C7H6F2O.C7H7F.C7H8O.C7H8.3C6H7N.C5H8N2.2C5H6S.6H2/c1-11-7-9-13(10-8-11)12-5-3-2-4-6-12;1-9-5-4-7-10-6-2-3-8-11(9)10;1-3-10-9-6-4-8(2)5-7-9;1-7-4-8(2)6-9(3)5-7;1-3-9-6-4-8(2)5-7-9;1-6-2-4-7(8)5-3-6;1-4-2-5(8)7(10)6(9)3-4;2*1-6-2-4-7(8)5-3-6;1-7-5-3-2-4-6-7;1-6-2-4-7-5-3-6;1-6-3-2-4-7-5-6;1-6-4-2-3-5-7-6;1-5-3-7(2)4-6-5;1-5-2-3-6-4-5;1-5-3-2-4-6-5;;;;;;/h2-10H,1H3;2-8H,1H3;1,4-7H,2H3;4-6H,1-3H3;1,4-7H,2H3;2-5H,1H3;2-3,10H,1H3;2-5H,1H3;2-5,8H,1H3;2-6H,1H3;3*2-5H,1H3;3-4H,1-2H3;2*2-4H,1H3;6*1H.

What are the key properties of 1-chloro-4-methylbenzene;2,6-difluoro-4-methylphenol;1,4-dimethylimidazole;1-ethynoxy-4-methylbenzene;1-ethynyl-4-methylbenzene;1-fluoro-4-methylbenzene;1-methylnaphthalene;4-methylphenol;1-methyl-4-phenylbenzene;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylthiophene;3-methylthiophene;molecular hydrogen;toluene;1,3,5-trimethylbenzene?

1-chloro-4-methylbenzene;2,6-difluoro-4-methylphenol;1,4-dimethylimidazole;1-ethynoxy-4-methylbenzene;1-ethynyl-4-methylbenzene;1-fluoro-4-methylbenzene;1-methylnaphthalene;4-methylphenol;1-methyl-4-phenylbenzene;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylthiophene;3-methylthiophene;molecular hydrogen;toluene;1,3,5-trimethylbenzene has a molecular weight of 1844.03 g/mol, XLogP of 34.31, 2 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-chloro-4-methylbenzene;2,6-difluoro-4-methylphenol;1,4-dimethylimidazole;1-ethynoxy-4-methylbenzene;1-ethynyl-4-methylbenzene;1-fluoro-4-methylbenzene;1-methylnaphthalene;4-methylphenol;1-methyl-4-phenylbenzene;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylthiophene;3-methylthiophene;molecular hydrogen;toluene;1,3,5-trimethylbenzene is sourced from PubChem (CID 157358922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).