1-chloro-3-methylbenzene;1-chloro-4-methylbenzene;4-chloro-2-methylpyridine;5-chloro-2-methylpyridine;1-(difluoromethoxy)-3-methylbenzene;1-(difluoromethoxy)-4-methylbenzene;1,2-difluoro-4-methylbenzene;1,3-difluoro-5-methylbenzene;2,4-dimethylpyridine;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;2-fluoro-6-methylpyridine;5-fluoro-2-methylpyridine;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene;5-methoxy-2-methylpyridine;2-methylpyridine;1-methyl-3-(trifluoromethoxy)benzene;1-methyl-4-(trifluoromethoxy)benzene;1-methyl-4-(trifluoromethyl)benzene;toluene

C149H154Cl4F21N7O7 — CID 163593405

About 1-chloro-3-methylbenzene;1-chloro-4-methylbenzene;4-chloro-2-methylpyridine;5-chloro-2-methylpyridine;1-(difluoromethoxy)-3-methylbenzene;1-(difluoromethoxy)-4-methylbenzene;1,2-difluoro-4-methylbenzene;1,3-difluoro-5-methylbenzene;2,4-dimethylpyridine;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;2-fluoro-6-methylpyridine;5-fluoro-2-methylpyridine;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene;5-methoxy-2-methylpyridine;2-methylpyridine;1-methyl-3-(trifluoromethoxy)benzene;1-methyl-4-(trifluoromethoxy)benzene;1-methyl-4-(trifluoromethyl)benzene;toluene

1-chloro-3-methylbenzene;1-chloro-4-methylbenzene;4-chloro-2-methylpyridine;5-chloro-2-methylpyridine;1-(difluoromethoxy)-3-methylbenzene;1-(difluoromethoxy)-4-methylbenzene;1,2-difluoro-4-methylbenzene;1,3-difluoro-5-methylbenzene;2,4-dimethylpyridine;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;2-fluoro-6-methylpyridine;5-fluoro-2-methylpyridine;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene;5-methoxy-2-methylpyridine;2-methylpyridine;1-methyl-3-(trifluoromethoxy)benzene;1-methyl-4-(trifluoromethoxy)benzene;1-methyl-4-(trifluoromethyl)benzene;toluene (PubChem CID 163593405) has the molecular formula C149H154Cl4F21N7O7 and a molecular weight of 2695.68 g/mol. Its IUPAC name is 1-chloro-3-methylbenzene;1-chloro-4-methylbenzene;4-chloro-2-methylpyridine;5-chloro-2-methylpyridine;1-(difluoromethoxy)-3-methylbenzene;1-(difluoromethoxy)-4-methylbenzene;1,2-difluoro-4-methylbenzene;1,3-difluoro-5-methylbenzene;2,4-dimethylpyridine;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;2-fluoro-6-methylpyridine;5-fluoro-2-methylpyridine;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene;5-methoxy-2-methylpyridine;2-methylpyridine;1-methyl-3-(trifluoromethoxy)benzene;1-methyl-4-(trifluoromethoxy)benzene;1-methyl-4-(trifluoromethyl)benzene;toluene.

Molecular Properties

• Compound Name: 1-chloro-3-methylbenzene;1-chloro-4-methylbenzene;4-chloro-2-methylpyridine;5-chloro-2-methylpyridine;1-(difluoromethoxy)-3-methylbenzene;1-(difluoromethoxy)-4-methylbenzene;1,2-difluoro-4-methylbenzene;1,3-difluoro-5-methylbenzene;2,4-dimethylpyridine;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;2-fluoro-6-methylpyridine;5-fluoro-2-methylpyridine;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene;5-methoxy-2-methylpyridine;2-methylpyridine;1-methyl-3-(trifluoromethoxy)benzene;1-methyl-4-(trifluoromethoxy)benzene;1-methyl-4-(trifluoromethyl)benzene;toluene
• PubChem CID: 163593405
• Molecular Formula: C149H154Cl4F21N7O7
• Molecular Weight: 2695.68 g/mol
• Exact Mass: 2692.03
• IUPAC Name: 1-chloro-3-methylbenzene;1-chloro-4-methylbenzene;4-chloro-2-methylpyridine;5-chloro-2-methylpyridine;1-(difluoromethoxy)-3-methylbenzene;1-(difluoromethoxy)-4-methylbenzene;1,2-difluoro-4-methylbenzene;1,3-difluoro-5-methylbenzene;2,4-dimethylpyridine;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;2-fluoro-6-methylpyridine;5-fluoro-2-methylpyridine;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene;5-methoxy-2-methylpyridine;2-methylpyridine;1-methyl-3-(trifluoromethoxy)benzene;1-methyl-4-(trifluoromethoxy)benzene;1-methyl-4-(trifluoromethyl)benzene;toluene
• SMILES: COc1ccc(C)cc1.COc1ccc(C)nc1.COc1cccc(C)c1.Cc1cc(Cl)ccn1.Cc1cc(F)cc(F)c1.Cc1ccc(C(F)(F)F)cc1.Cc1ccc(Cl)cc1.Cc1ccc(Cl)cn1.Cc1ccc(F)c(F)c1.Cc1ccc(F)cc1.Cc1ccc(F)cn1.Cc1ccc(OC(F)(F)F)cc1.Cc1ccc(OC(F)F)cc1.Cc1cccc(Cl)c1.Cc1cccc(F)c1.Cc1cccc(F)n1.Cc1cccc(OC(F)(F)F)c1.Cc1cccc(OC(F)F)c1.Cc1ccccc1.Cc1ccccn1.Cc1ccnc(C)c1
• InChI: InChI=1S/2C8H7F3O.C8H7F3.2C8H8F2O.2C8H10O.2C7H7Cl.2C7H6F2.2C7H7F.C7H9NO.C7H9N.C7H8.2C6H6ClN.2C6H6FN.C6H7N/c1-6-2-4-7(5-3-6)12-8(9,10)11;1-6-3-2-4-7(5-6)12-8(9,10)11;1-6-2-4-7(5-3-6)8(9,10)11;1-6-2-4-7(5-3-6)11-8(9)10;1-6-3-2-4-7(5-6)11-8(9)10;1-7-3-5-8(9-2)6-4-7;1-7-4-3-5-8(6-7)9-2;1-6-2-4-7(8)5-3-6;1-6-3-2-4-7(8)5-6;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;1-6-3-2-4-7(8)5-6;1-6-3-4-7(9-2)5-8-6;1-6-3-4-8-7(2)5-6;1-7-5-3-2-4-6-7;1-5-4-6(7)2-3-8-5;2*1-5-2-3-6(7)4-8-5;1-5-3-2-4-6(7)8-5;1-6-4-2-3-5-7-6/h2*2-5H,1H3;2-5H,1H3;2*2-5,8H,1H3;2*3-6H,1-2H3;2*2-5H,1H3;2*2-4H,1H3;2*2-5H,1H3;3-5H,1-2H3;3-5H,1-2H3;2-6H,1H3;4*2-4H,1H3;2-5H,1H3
• InChIKey: GRKWSGGVEFYYHZ-UHFFFAOYSA-N
• XLogP: 45.74
• TPSA: 154.84 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 188
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2695.68
LogP ≤ 5	45.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-methylbenzene;1-chloro-4-methylbenzene;4-chloro-2-methylpyridine;5-chloro-2-methylpyridine;1-(difluoromethoxy)-3-methylbenzene;1-(difluoromethoxy)-4-methylbenzene;1,2-difluoro-4-methylbenzene;1,3-difluoro-5-methylbenzene;2,4-dimethylpyridine;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;2-fluoro-6-methylpyridine;5-fluoro-2-methylpyridine;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene;5-methoxy-2-methylpyridine;2-methylpyridine;1-methyl-3-(trifluoromethoxy)benzene;1-methyl-4-(trifluoromethoxy)benzene;1-methyl-4-(trifluoromethyl)benzene;toluene?

The IUPAC name of 1-chloro-3-methylbenzene;1-chloro-4-methylbenzene;4-chloro-2-methylpyridine;5-chloro-2-methylpyridine;1-(difluoromethoxy)-3-methylbenzene;1-(difluoromethoxy)-4-methylbenzene;1,2-difluoro-4-methylbenzene;1,3-difluoro-5-methylbenzene;2,4-dimethylpyridine;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;2-fluoro-6-methylpyridine;5-fluoro-2-methylpyridine;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene;5-methoxy-2-methylpyridine;2-methylpyridine;1-methyl-3-(trifluoromethoxy)benzene;1-methyl-4-(trifluoromethoxy)benzene;1-methyl-4-(trifluoromethyl)benzene;toluene (CID 163593405) is 1-chloro-3-methylbenzene;1-chloro-4-methylbenzene;4-chloro-2-methylpyridine;5-chloro-2-methylpyridine;1-(difluoromethoxy)-3-methylbenzene;1-(difluoromethoxy)-4-methylbenzene;1,2-difluoro-4-methylbenzene;1,3-difluoro-5-methylbenzene;2,4-dimethylpyridine;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;2-fluoro-6-methylpyridine;5-fluoro-2-methylpyridine;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene;5-methoxy-2-methylpyridine;2-methylpyridine;1-methyl-3-(trifluoromethoxy)benzene;1-methyl-4-(trifluoromethoxy)benzene;1-methyl-4-(trifluoromethyl)benzene;toluene.

What is the SMILES notation for 1-chloro-3-methylbenzene;1-chloro-4-methylbenzene;4-chloro-2-methylpyridine;5-chloro-2-methylpyridine;1-(difluoromethoxy)-3-methylbenzene;1-(difluoromethoxy)-4-methylbenzene;1,2-difluoro-4-methylbenzene;1,3-difluoro-5-methylbenzene;2,4-dimethylpyridine;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;2-fluoro-6-methylpyridine;5-fluoro-2-methylpyridine;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene;5-methoxy-2-methylpyridine;2-methylpyridine;1-methyl-3-(trifluoromethoxy)benzene;1-methyl-4-(trifluoromethoxy)benzene;1-methyl-4-(trifluoromethyl)benzene;toluene?

The canonical SMILES for 1-chloro-3-methylbenzene;1-chloro-4-methylbenzene;4-chloro-2-methylpyridine;5-chloro-2-methylpyridine;1-(difluoromethoxy)-3-methylbenzene;1-(difluoromethoxy)-4-methylbenzene;1,2-difluoro-4-methylbenzene;1,3-difluoro-5-methylbenzene;2,4-dimethylpyridine;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;2-fluoro-6-methylpyridine;5-fluoro-2-methylpyridine;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene;5-methoxy-2-methylpyridine;2-methylpyridine;1-methyl-3-(trifluoromethoxy)benzene;1-methyl-4-(trifluoromethoxy)benzene;1-methyl-4-(trifluoromethyl)benzene;toluene is COc1ccc(C)cc1.COc1ccc(C)nc1.COc1cccc(C)c1.Cc1cc(Cl)ccn1.Cc1cc(F)cc(F)c1.Cc1ccc(C(F)(F)F)cc1.Cc1ccc(Cl)cc1.Cc1ccc(Cl)cn1.Cc1ccc(F)c(F)c1.Cc1ccc(F)cc1.Cc1ccc(F)cn1.Cc1ccc(OC(F)(F)F)cc1.Cc1ccc(OC(F)F)cc1.Cc1cccc(Cl)c1.Cc1cccc(F)c1.Cc1cccc(F)n1.Cc1cccc(OC(F)(F)F)c1.Cc1cccc(OC(F)F)c1.Cc1ccccc1.Cc1ccccn1.Cc1ccnc(C)c1.

What is the InChIKey of 1-chloro-3-methylbenzene;1-chloro-4-methylbenzene;4-chloro-2-methylpyridine;5-chloro-2-methylpyridine;1-(difluoromethoxy)-3-methylbenzene;1-(difluoromethoxy)-4-methylbenzene;1,2-difluoro-4-methylbenzene;1,3-difluoro-5-methylbenzene;2,4-dimethylpyridine;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;2-fluoro-6-methylpyridine;5-fluoro-2-methylpyridine;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene;5-methoxy-2-methylpyridine;2-methylpyridine;1-methyl-3-(trifluoromethoxy)benzene;1-methyl-4-(trifluoromethoxy)benzene;1-methyl-4-(trifluoromethyl)benzene;toluene?

The InChIKey is GRKWSGGVEFYYHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H7F3O.C8H7F3.2C8H8F2O.2C8H10O.2C7H7Cl.2C7H6F2.2C7H7F.C7H9NO.C7H9N.C7H8.2C6H6ClN.2C6H6FN.C6H7N/c1-6-2-4-7(5-3-6)12-8(9,10)11;1-6-3-2-4-7(5-6)12-8(9,10)11;1-6-2-4-7(5-3-6)8(9,10)11;1-6-2-4-7(5-3-6)11-8(9)10;1-6-3-2-4-7(5-6)11-8(9)10;1-7-3-5-8(9-2)6-4-7;1-7-4-3-5-8(6-7)9-2;1-6-2-4-7(8)5-3-6;1-6-3-2-4-7(8)5-6;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;1-6-3-2-4-7(8)5-6;1-6-3-4-7(9-2)5-8-6;1-6-3-4-8-7(2)5-6;1-7-5-3-2-4-6-7;1-5-4-6(7)2-3-8-5;2*1-5-2-3-6(7)4-8-5;1-5-3-2-4-6(7)8-5;1-6-4-2-3-5-7-6/h2*2-5H,1H3;2-5H,1H3;2*2-5,8H,1H3;2*3-6H,1-2H3;2*2-5H,1H3;2*2-4H,1H3;2*2-5H,1H3;3-5H,1-2H3;3-5H,1-2H3;2-6H,1H3;4*2-4H,1H3;2-5H,1H3.

What are the key properties of 1-chloro-3-methylbenzene;1-chloro-4-methylbenzene;4-chloro-2-methylpyridine;5-chloro-2-methylpyridine;1-(difluoromethoxy)-3-methylbenzene;1-(difluoromethoxy)-4-methylbenzene;1,2-difluoro-4-methylbenzene;1,3-difluoro-5-methylbenzene;2,4-dimethylpyridine;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;2-fluoro-6-methylpyridine;5-fluoro-2-methylpyridine;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene;5-methoxy-2-methylpyridine;2-methylpyridine;1-methyl-3-(trifluoromethoxy)benzene;1-methyl-4-(trifluoromethoxy)benzene;1-methyl-4-(trifluoromethyl)benzene;toluene?

1-chloro-3-methylbenzene;1-chloro-4-methylbenzene;4-chloro-2-methylpyridine;5-chloro-2-methylpyridine;1-(difluoromethoxy)-3-methylbenzene;1-(difluoromethoxy)-4-methylbenzene;1,2-difluoro-4-methylbenzene;1,3-difluoro-5-methylbenzene;2,4-dimethylpyridine;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;2-fluoro-6-methylpyridine;5-fluoro-2-methylpyridine;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene;5-methoxy-2-methylpyridine;2-methylpyridine;1-methyl-3-(trifluoromethoxy)benzene;1-methyl-4-(trifluoromethoxy)benzene;1-methyl-4-(trifluoromethyl)benzene;toluene has a molecular weight of 2695.68 g/mol, XLogP of 45.74, 9 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-chloro-3-methylbenzene;1-chloro-4-methylbenzene;4-chloro-2-methylpyridine;5-chloro-2-methylpyridine;1-(difluoromethoxy)-3-methylbenzene;1-(difluoromethoxy)-4-methylbenzene;1,2-difluoro-4-methylbenzene;1,3-difluoro-5-methylbenzene;2,4-dimethylpyridine;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;2-fluoro-6-methylpyridine;5-fluoro-2-methylpyridine;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene;5-methoxy-2-methylpyridine;2-methylpyridine;1-methyl-3-(trifluoromethoxy)benzene;1-methyl-4-(trifluoromethoxy)benzene;1-methyl-4-(trifluoromethyl)benzene;toluene is sourced from PubChem (CID 163593405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).