1-chloro-3-methylbenzene;1-chloro-4-methylbenzene;1,2-difluoro-4-methylbenzene;1,4-difluoro-2-methylbenzene;2,4-difluoro-1-methylbenzene;2,5-dimethyl-1,3,4-oxadiazole;1-fluoro-4-methylbenzene;5-fluoro-2-methylpyrimidine;2-isocyano-5-methylpyrazine;5-isocyano-2-methylpyrimidine;1-methoxy-4-methylbenzene;5-methyl-1H-indazole;6-methyl-1H-indazole;2-methyl-4-phenylpyridine;2-methyl-1,3-thiazole;1,4-xylene

C111H112Cl2F8N16O2S — CID 160683359

About 1-chloro-3-methylbenzene;1-chloro-4-methylbenzene;1,2-difluoro-4-methylbenzene;1,4-difluoro-2-methylbenzene;2,4-difluoro-1-methylbenzene;2,5-dimethyl-1,3,4-oxadiazole;1-fluoro-4-methylbenzene;5-fluoro-2-methylpyrimidine;2-isocyano-5-methylpyrazine;5-isocyano-2-methylpyrimidine;1-methoxy-4-methylbenzene;5-methyl-1H-indazole;6-methyl-1H-indazole;2-methyl-4-phenylpyridine;2-methyl-1,3-thiazole;1,4-xylene

1-chloro-3-methylbenzene;1-chloro-4-methylbenzene;1,2-difluoro-4-methylbenzene;1,4-difluoro-2-methylbenzene;2,4-difluoro-1-methylbenzene;2,5-dimethyl-1,3,4-oxadiazole;1-fluoro-4-methylbenzene;5-fluoro-2-methylpyrimidine;2-isocyano-5-methylpyrazine;5-isocyano-2-methylpyrimidine;1-methoxy-4-methylbenzene;5-methyl-1H-indazole;6-methyl-1H-indazole;2-methyl-4-phenylpyridine;2-methyl-1,3-thiazole;1,4-xylene (PubChem CID 160683359) has the molecular formula C111H112Cl2F8N16O2S and a molecular weight of 1957.18 g/mol. Its IUPAC name is 1-chloro-3-methylbenzene;1-chloro-4-methylbenzene;1,2-difluoro-4-methylbenzene;1,4-difluoro-2-methylbenzene;2,4-difluoro-1-methylbenzene;2,5-dimethyl-1,3,4-oxadiazole;1-fluoro-4-methylbenzene;5-fluoro-2-methylpyrimidine;2-isocyano-5-methylpyrazine;5-isocyano-2-methylpyrimidine;1-methoxy-4-methylbenzene;5-methyl-1H-indazole;6-methyl-1H-indazole;2-methyl-4-phenylpyridine;2-methyl-1,3-thiazole;1,4-xylene.

Molecular Properties

• Compound Name: 1-chloro-3-methylbenzene;1-chloro-4-methylbenzene;1,2-difluoro-4-methylbenzene;1,4-difluoro-2-methylbenzene;2,4-difluoro-1-methylbenzene;2,5-dimethyl-1,3,4-oxadiazole;1-fluoro-4-methylbenzene;5-fluoro-2-methylpyrimidine;2-isocyano-5-methylpyrazine;5-isocyano-2-methylpyrimidine;1-methoxy-4-methylbenzene;5-methyl-1H-indazole;6-methyl-1H-indazole;2-methyl-4-phenylpyridine;2-methyl-1,3-thiazole;1,4-xylene
• PubChem CID: 160683359
• Molecular Formula: C111H112Cl2F8N16O2S
• Molecular Weight: 1957.18 g/mol
• Exact Mass: 1954.81
• IUPAC Name: 1-chloro-3-methylbenzene;1-chloro-4-methylbenzene;1,2-difluoro-4-methylbenzene;1,4-difluoro-2-methylbenzene;2,4-difluoro-1-methylbenzene;2,5-dimethyl-1,3,4-oxadiazole;1-fluoro-4-methylbenzene;5-fluoro-2-methylpyrimidine;2-isocyano-5-methylpyrazine;5-isocyano-2-methylpyrimidine;1-methoxy-4-methylbenzene;5-methyl-1H-indazole;6-methyl-1H-indazole;2-methyl-4-phenylpyridine;2-methyl-1,3-thiazole;1,4-xylene
• SMILES: COc1ccc(C)cc1.Cc1cc(-c2ccccc2)ccn1.Cc1cc(F)ccc1F.Cc1ccc(C)cc1.Cc1ccc(Cl)cc1.Cc1ccc(F)c(F)c1.Cc1ccc(F)cc1.Cc1ccc(F)cc1F.Cc1ccc2[nH]ncc2c1.Cc1ccc2cn[nH]c2c1.Cc1cccc(Cl)c1.Cc1ncc(F)cn1.Cc1nccs1.Cc1nnc(C)o1.[C-]#[N+]c1cnc(C)cn1.[C-]#[N+]c1cnc(C)nc1
• InChI: InChI=1S/C12H11N.2C8H8N2.C8H10O.C8H10.2C7H7Cl.3C7H6F2.C7H7F.2C6H5N3.C5H5FN2.C4H6N2O.C4H5NS/c1-10-9-12(7-8-13-10)11-5-3-2-4-6-11;1-6-2-3-8-7(4-6)5-9-10-8;1-6-2-3-7-5-9-10-8(7)4-6;1-7-3-5-8(9-2)6-4-7;1-7-3-5-8(2)6-4-7;1-6-2-4-7(8)5-3-6;1-6-3-2-4-7(8)5-6;1-5-4-6(8)2-3-7(5)9;1-5-2-3-6(8)4-7(5)9;1-5-2-3-6(8)7(9)4-5;1-6-2-4-7(8)5-3-6;1-5-8-3-6(7-2)4-9-5;1-5-3-9-6(7-2)4-8-5;1-4-7-2-5(6)3-8-4;1-3-5-6-4(2)7-3;1-4-5-2-3-6-4/h2-9H,1H3;2*2-5H,1H3,(H,9,10);3-6H,1-2H3;3-6H,1-2H3;2*2-5H,1H3;3*2-4H,1H3;2-5H,1H3;2*3-4H,1H3;2-3H,1H3;1-2H3;2-3H,1H3
• InChIKey: ROLBGOBUEKXCGV-UHFFFAOYSA-N
• XLogP: 31.09
• TPSA: 217.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 2
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1957.18
LogP ≤ 5	31.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-methylbenzene;1-chloro-4-methylbenzene;1,2-difluoro-4-methylbenzene;1,4-difluoro-2-methylbenzene;2,4-difluoro-1-methylbenzene;2,5-dimethyl-1,3,4-oxadiazole;1-fluoro-4-methylbenzene;5-fluoro-2-methylpyrimidine;2-isocyano-5-methylpyrazine;5-isocyano-2-methylpyrimidine;1-methoxy-4-methylbenzene;5-methyl-1H-indazole;6-methyl-1H-indazole;2-methyl-4-phenylpyridine;2-methyl-1,3-thiazole;1,4-xylene?

The IUPAC name of 1-chloro-3-methylbenzene;1-chloro-4-methylbenzene;1,2-difluoro-4-methylbenzene;1,4-difluoro-2-methylbenzene;2,4-difluoro-1-methylbenzene;2,5-dimethyl-1,3,4-oxadiazole;1-fluoro-4-methylbenzene;5-fluoro-2-methylpyrimidine;2-isocyano-5-methylpyrazine;5-isocyano-2-methylpyrimidine;1-methoxy-4-methylbenzene;5-methyl-1H-indazole;6-methyl-1H-indazole;2-methyl-4-phenylpyridine;2-methyl-1,3-thiazole;1,4-xylene (CID 160683359) is 1-chloro-3-methylbenzene;1-chloro-4-methylbenzene;1,2-difluoro-4-methylbenzene;1,4-difluoro-2-methylbenzene;2,4-difluoro-1-methylbenzene;2,5-dimethyl-1,3,4-oxadiazole;1-fluoro-4-methylbenzene;5-fluoro-2-methylpyrimidine;2-isocyano-5-methylpyrazine;5-isocyano-2-methylpyrimidine;1-methoxy-4-methylbenzene;5-methyl-1H-indazole;6-methyl-1H-indazole;2-methyl-4-phenylpyridine;2-methyl-1,3-thiazole;1,4-xylene.

What is the SMILES notation for 1-chloro-3-methylbenzene;1-chloro-4-methylbenzene;1,2-difluoro-4-methylbenzene;1,4-difluoro-2-methylbenzene;2,4-difluoro-1-methylbenzene;2,5-dimethyl-1,3,4-oxadiazole;1-fluoro-4-methylbenzene;5-fluoro-2-methylpyrimidine;2-isocyano-5-methylpyrazine;5-isocyano-2-methylpyrimidine;1-methoxy-4-methylbenzene;5-methyl-1H-indazole;6-methyl-1H-indazole;2-methyl-4-phenylpyridine;2-methyl-1,3-thiazole;1,4-xylene?

The canonical SMILES for 1-chloro-3-methylbenzene;1-chloro-4-methylbenzene;1,2-difluoro-4-methylbenzene;1,4-difluoro-2-methylbenzene;2,4-difluoro-1-methylbenzene;2,5-dimethyl-1,3,4-oxadiazole;1-fluoro-4-methylbenzene;5-fluoro-2-methylpyrimidine;2-isocyano-5-methylpyrazine;5-isocyano-2-methylpyrimidine;1-methoxy-4-methylbenzene;5-methyl-1H-indazole;6-methyl-1H-indazole;2-methyl-4-phenylpyridine;2-methyl-1,3-thiazole;1,4-xylene is COc1ccc(C)cc1.Cc1cc(-c2ccccc2)ccn1.Cc1cc(F)ccc1F.Cc1ccc(C)cc1.Cc1ccc(Cl)cc1.Cc1ccc(F)c(F)c1.Cc1ccc(F)cc1.Cc1ccc(F)cc1F.Cc1ccc2[nH]ncc2c1.Cc1ccc2cn[nH]c2c1.Cc1cccc(Cl)c1.Cc1ncc(F)cn1.Cc1nccs1.Cc1nnc(C)o1.[C-]#[N+]c1cnc(C)cn1.[C-]#[N+]c1cnc(C)nc1.

What is the InChIKey of 1-chloro-3-methylbenzene;1-chloro-4-methylbenzene;1,2-difluoro-4-methylbenzene;1,4-difluoro-2-methylbenzene;2,4-difluoro-1-methylbenzene;2,5-dimethyl-1,3,4-oxadiazole;1-fluoro-4-methylbenzene;5-fluoro-2-methylpyrimidine;2-isocyano-5-methylpyrazine;5-isocyano-2-methylpyrimidine;1-methoxy-4-methylbenzene;5-methyl-1H-indazole;6-methyl-1H-indazole;2-methyl-4-phenylpyridine;2-methyl-1,3-thiazole;1,4-xylene?

The InChIKey is ROLBGOBUEKXCGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N.2C8H8N2.C8H10O.C8H10.2C7H7Cl.3C7H6F2.C7H7F.2C6H5N3.C5H5FN2.C4H6N2O.C4H5NS/c1-10-9-12(7-8-13-10)11-5-3-2-4-6-11;1-6-2-3-8-7(4-6)5-9-10-8;1-6-2-3-7-5-9-10-8(7)4-6;1-7-3-5-8(9-2)6-4-7;1-7-3-5-8(2)6-4-7;1-6-2-4-7(8)5-3-6;1-6-3-2-4-7(8)5-6;1-5-4-6(8)2-3-7(5)9;1-5-2-3-6(8)4-7(5)9;1-5-2-3-6(8)7(9)4-5;1-6-2-4-7(8)5-3-6;1-5-8-3-6(7-2)4-9-5;1-5-3-9-6(7-2)4-8-5;1-4-7-2-5(6)3-8-4;1-3-5-6-4(2)7-3;1-4-5-2-3-6-4/h2-9H,1H3;2*2-5H,1H3,(H,9,10);3-6H,1-2H3;3-6H,1-2H3;2*2-5H,1H3;3*2-4H,1H3;2-5H,1H3;2*3-4H,1H3;2-3H,1H3;1-2H3;2-3H,1H3.

What are the key properties of 1-chloro-3-methylbenzene;1-chloro-4-methylbenzene;1,2-difluoro-4-methylbenzene;1,4-difluoro-2-methylbenzene;2,4-difluoro-1-methylbenzene;2,5-dimethyl-1,3,4-oxadiazole;1-fluoro-4-methylbenzene;5-fluoro-2-methylpyrimidine;2-isocyano-5-methylpyrazine;5-isocyano-2-methylpyrimidine;1-methoxy-4-methylbenzene;5-methyl-1H-indazole;6-methyl-1H-indazole;2-methyl-4-phenylpyridine;2-methyl-1,3-thiazole;1,4-xylene?

1-chloro-3-methylbenzene;1-chloro-4-methylbenzene;1,2-difluoro-4-methylbenzene;1,4-difluoro-2-methylbenzene;2,4-difluoro-1-methylbenzene;2,5-dimethyl-1,3,4-oxadiazole;1-fluoro-4-methylbenzene;5-fluoro-2-methylpyrimidine;2-isocyano-5-methylpyrazine;5-isocyano-2-methylpyrimidine;1-methoxy-4-methylbenzene;5-methyl-1H-indazole;6-methyl-1H-indazole;2-methyl-4-phenylpyridine;2-methyl-1,3-thiazole;1,4-xylene has a molecular weight of 1957.18 g/mol, XLogP of 31.09, 2 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-chloro-3-methylbenzene;1-chloro-4-methylbenzene;1,2-difluoro-4-methylbenzene;1,4-difluoro-2-methylbenzene;2,4-difluoro-1-methylbenzene;2,5-dimethyl-1,3,4-oxadiazole;1-fluoro-4-methylbenzene;5-fluoro-2-methylpyrimidine;2-isocyano-5-methylpyrazine;5-isocyano-2-methylpyrimidine;1-methoxy-4-methylbenzene;5-methyl-1H-indazole;6-methyl-1H-indazole;2-methyl-4-phenylpyridine;2-methyl-1,3-thiazole;1,4-xylene is sourced from PubChem (CID 160683359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).