2-chloro-1,4-dimethylbenzene;1-chloro-3-methoxy-2,5-dimethylbenzene;1-chloro-2-methylbenzene;1,3-dimethoxy-5-methylbenzene;[5-fluoro-4-methyl-2-(trifluoromethyl)phenyl]methanol;1-methoxy-3-methylbenzene;toluene;1,2,3-trimethoxy-5-methylbenzene

C67H79Cl3F4O8 — CID 159340586

About 2-chloro-1,4-dimethylbenzene;1-chloro-3-methoxy-2,5-dimethylbenzene;1-chloro-2-methylbenzene;1,3-dimethoxy-5-methylbenzene;[5-fluoro-4-methyl-2-(trifluoromethyl)phenyl]methanol;1-methoxy-3-methylbenzene;toluene;1,2,3-trimethoxy-5-methylbenzene

2-chloro-1,4-dimethylbenzene;1-chloro-3-methoxy-2,5-dimethylbenzene;1-chloro-2-methylbenzene;1,3-dimethoxy-5-methylbenzene;[5-fluoro-4-methyl-2-(trifluoromethyl)phenyl]methanol;1-methoxy-3-methylbenzene;toluene;1,2,3-trimethoxy-5-methylbenzene (PubChem CID 159340586) has the molecular formula C67H79Cl3F4O8 and a molecular weight of 1194.71 g/mol. Its IUPAC name is 2-chloro-1,4-dimethylbenzene;1-chloro-3-methoxy-2,5-dimethylbenzene;1-chloro-2-methylbenzene;1,3-dimethoxy-5-methylbenzene;[5-fluoro-4-methyl-2-(trifluoromethyl)phenyl]methanol;1-methoxy-3-methylbenzene;toluene;1,2,3-trimethoxy-5-methylbenzene.

Molecular Properties

• Compound Name: 2-chloro-1,4-dimethylbenzene;1-chloro-3-methoxy-2,5-dimethylbenzene;1-chloro-2-methylbenzene;1,3-dimethoxy-5-methylbenzene;[5-fluoro-4-methyl-2-(trifluoromethyl)phenyl]methanol;1-methoxy-3-methylbenzene;toluene;1,2,3-trimethoxy-5-methylbenzene
• PubChem CID: 159340586
• Molecular Formula: C67H79Cl3F4O8
• Molecular Weight: 1194.71 g/mol
• Exact Mass: 1192.48
• IUPAC Name: 2-chloro-1,4-dimethylbenzene;1-chloro-3-methoxy-2,5-dimethylbenzene;1-chloro-2-methylbenzene;1,3-dimethoxy-5-methylbenzene;[5-fluoro-4-methyl-2-(trifluoromethyl)phenyl]methanol;1-methoxy-3-methylbenzene;toluene;1,2,3-trimethoxy-5-methylbenzene
• SMILES: COc1cc(C)cc(Cl)c1C.COc1cc(C)cc(OC)c1.COc1cc(C)cc(OC)c1OC.COc1cccc(C)c1.Cc1cc(C(F)(F)F)c(CO)cc1F.Cc1ccc(C)c(Cl)c1.Cc1ccccc1.Cc1ccccc1Cl
• InChI: InChI=1S/C10H14O3.C9H11ClO.C9H8F4O.C9H12O2.C8H9Cl.C8H10O.C7H7Cl.C7H8/c1-7-5-8(11-2)10(13-4)9(6-7)12-3;1-6-4-8(10)7(2)9(5-6)11-3;1-5-2-7(9(11,12)13)6(4-14)3-8(5)10;1-7-4-8(10-2)6-9(5-7)11-3;1-6-3-4-7(2)8(9)5-6;1-7-4-3-5-8(6-7)9-2;1-6-4-2-3-5-7(6)8;1-7-5-3-2-4-6-7/h5-6H,1-4H3;4-5H,1-3H3;2-3,14H,4H2,1H3;4-6H,1-3H3;3-5H,1-2H3;3-6H,1-2H3;2-5H,1H3;2-6H,1H3
• InChIKey: LGBZESHAYLAVHC-UHFFFAOYSA-N
• XLogP: 19.25
• TPSA: 84.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1194.71
LogP ≤ 5	19.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1,4-dimethylbenzene;1-chloro-3-methoxy-2,5-dimethylbenzene;1-chloro-2-methylbenzene;1,3-dimethoxy-5-methylbenzene;[5-fluoro-4-methyl-2-(trifluoromethyl)phenyl]methanol;1-methoxy-3-methylbenzene;toluene;1,2,3-trimethoxy-5-methylbenzene?

The IUPAC name of 2-chloro-1,4-dimethylbenzene;1-chloro-3-methoxy-2,5-dimethylbenzene;1-chloro-2-methylbenzene;1,3-dimethoxy-5-methylbenzene;[5-fluoro-4-methyl-2-(trifluoromethyl)phenyl]methanol;1-methoxy-3-methylbenzene;toluene;1,2,3-trimethoxy-5-methylbenzene (CID 159340586) is 2-chloro-1,4-dimethylbenzene;1-chloro-3-methoxy-2,5-dimethylbenzene;1-chloro-2-methylbenzene;1,3-dimethoxy-5-methylbenzene;[5-fluoro-4-methyl-2-(trifluoromethyl)phenyl]methanol;1-methoxy-3-methylbenzene;toluene;1,2,3-trimethoxy-5-methylbenzene.

What is the SMILES notation for 2-chloro-1,4-dimethylbenzene;1-chloro-3-methoxy-2,5-dimethylbenzene;1-chloro-2-methylbenzene;1,3-dimethoxy-5-methylbenzene;[5-fluoro-4-methyl-2-(trifluoromethyl)phenyl]methanol;1-methoxy-3-methylbenzene;toluene;1,2,3-trimethoxy-5-methylbenzene?

The canonical SMILES for 2-chloro-1,4-dimethylbenzene;1-chloro-3-methoxy-2,5-dimethylbenzene;1-chloro-2-methylbenzene;1,3-dimethoxy-5-methylbenzene;[5-fluoro-4-methyl-2-(trifluoromethyl)phenyl]methanol;1-methoxy-3-methylbenzene;toluene;1,2,3-trimethoxy-5-methylbenzene is COc1cc(C)cc(Cl)c1C.COc1cc(C)cc(OC)c1.COc1cc(C)cc(OC)c1OC.COc1cccc(C)c1.Cc1cc(C(F)(F)F)c(CO)cc1F.Cc1ccc(C)c(Cl)c1.Cc1ccccc1.Cc1ccccc1Cl.

What is the InChIKey of 2-chloro-1,4-dimethylbenzene;1-chloro-3-methoxy-2,5-dimethylbenzene;1-chloro-2-methylbenzene;1,3-dimethoxy-5-methylbenzene;[5-fluoro-4-methyl-2-(trifluoromethyl)phenyl]methanol;1-methoxy-3-methylbenzene;toluene;1,2,3-trimethoxy-5-methylbenzene?

The InChIKey is LGBZESHAYLAVHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3.C9H11ClO.C9H8F4O.C9H12O2.C8H9Cl.C8H10O.C7H7Cl.C7H8/c1-7-5-8(11-2)10(13-4)9(6-7)12-3;1-6-4-8(10)7(2)9(5-6)11-3;1-5-2-7(9(11,12)13)6(4-14)3-8(5)10;1-7-4-8(10-2)6-9(5-7)11-3;1-6-3-4-7(2)8(9)5-6;1-7-4-3-5-8(6-7)9-2;1-6-4-2-3-5-7(6)8;1-7-5-3-2-4-6-7/h5-6H,1-4H3;4-5H,1-3H3;2-3,14H,4H2,1H3;4-6H,1-3H3;3-5H,1-2H3;3-6H,1-2H3;2-5H,1H3;2-6H,1H3.

What are the key properties of 2-chloro-1,4-dimethylbenzene;1-chloro-3-methoxy-2,5-dimethylbenzene;1-chloro-2-methylbenzene;1,3-dimethoxy-5-methylbenzene;[5-fluoro-4-methyl-2-(trifluoromethyl)phenyl]methanol;1-methoxy-3-methylbenzene;toluene;1,2,3-trimethoxy-5-methylbenzene?

2-chloro-1,4-dimethylbenzene;1-chloro-3-methoxy-2,5-dimethylbenzene;1-chloro-2-methylbenzene;1,3-dimethoxy-5-methylbenzene;[5-fluoro-4-methyl-2-(trifluoromethyl)phenyl]methanol;1-methoxy-3-methylbenzene;toluene;1,2,3-trimethoxy-5-methylbenzene has a molecular weight of 1194.71 g/mol, XLogP of 19.25, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-1,4-dimethylbenzene;1-chloro-3-methoxy-2,5-dimethylbenzene;1-chloro-2-methylbenzene;1,3-dimethoxy-5-methylbenzene;[5-fluoro-4-methyl-2-(trifluoromethyl)phenyl]methanol;1-methoxy-3-methylbenzene;toluene;1,2,3-trimethoxy-5-methylbenzene is sourced from PubChem (CID 159340586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).