2-bromo-5-methylthiophene;methane;1-methoxy-4-methyl-2-(trifluoromethoxy)benzene;5-methyl-1,3-benzodioxole;2-methyl-1-benzofuran;2-methyl-9H-fluorene;4-methyl-N-phenylbenzamide;2-[4-(4-methylphenyl)buta-1,3-diynyl]aniline;1-methyl-4-(4-phenylbuta-1,3-diynyl)benzene;2-methylquinoline;5-methyl-2-(trifluoromethyl)pyridine;toluene

C119H111BrF6N4O6S — CID 160644295

About 2-bromo-5-methylthiophene;methane;1-methoxy-4-methyl-2-(trifluoromethoxy)benzene;5-methyl-1,3-benzodioxole;2-methyl-1-benzofuran;2-methyl-9H-fluorene;4-methyl-N-phenylbenzamide;2-[4-(4-methylphenyl)buta-1,3-diynyl]aniline;1-methyl-4-(4-phenylbuta-1,3-diynyl)benzene;2-methylquinoline;5-methyl-2-(trifluoromethyl)pyridine;toluene

2-bromo-5-methylthiophene;methane;1-methoxy-4-methyl-2-(trifluoromethoxy)benzene;5-methyl-1,3-benzodioxole;2-methyl-1-benzofuran;2-methyl-9H-fluorene;4-methyl-N-phenylbenzamide;2-[4-(4-methylphenyl)buta-1,3-diynyl]aniline;1-methyl-4-(4-phenylbuta-1,3-diynyl)benzene;2-methylquinoline;5-methyl-2-(trifluoromethyl)pyridine;toluene (PubChem CID 160644295) has the molecular formula C119H111BrF6N4O6S and a molecular weight of 1919.18 g/mol. Its IUPAC name is 2-bromo-5-methylthiophene;methane;1-methoxy-4-methyl-2-(trifluoromethoxy)benzene;5-methyl-1,3-benzodioxole;2-methyl-1-benzofuran;2-methyl-9H-fluorene;4-methyl-N-phenylbenzamide;2-[4-(4-methylphenyl)buta-1,3-diynyl]aniline;1-methyl-4-(4-phenylbuta-1,3-diynyl)benzene;2-methylquinoline;5-methyl-2-(trifluoromethyl)pyridine;toluene.

Molecular Properties

• Compound Name: 2-bromo-5-methylthiophene;methane;1-methoxy-4-methyl-2-(trifluoromethoxy)benzene;5-methyl-1,3-benzodioxole;2-methyl-1-benzofuran;2-methyl-9H-fluorene;4-methyl-N-phenylbenzamide;2-[4-(4-methylphenyl)buta-1,3-diynyl]aniline;1-methyl-4-(4-phenylbuta-1,3-diynyl)benzene;2-methylquinoline;5-methyl-2-(trifluoromethyl)pyridine;toluene
• PubChem CID: 160644295
• Molecular Formula: C119H111BrF6N4O6S
• Molecular Weight: 1919.18 g/mol
• Exact Mass: 1916.73
• IUPAC Name: 2-bromo-5-methylthiophene;methane;1-methoxy-4-methyl-2-(trifluoromethoxy)benzene;5-methyl-1,3-benzodioxole;2-methyl-1-benzofuran;2-methyl-9H-fluorene;4-methyl-N-phenylbenzamide;2-[4-(4-methylphenyl)buta-1,3-diynyl]aniline;1-methyl-4-(4-phenylbuta-1,3-diynyl)benzene;2-methylquinoline;5-methyl-2-(trifluoromethyl)pyridine;toluene
• SMILES: C.C.COc1ccc(C)cc1OC(F)(F)F.Cc1cc2ccccc2o1.Cc1ccc(Br)s1.Cc1ccc(C#CC#Cc2ccccc2)cc1.Cc1ccc(C#CC#Cc2ccccc2N)cc1.Cc1ccc(C(=O)Nc2ccccc2)cc1.Cc1ccc(C(F)(F)F)nc1.Cc1ccc2c(c1)Cc1ccccc1-2.Cc1ccc2c(c1)OCO2.Cc1ccc2ccccc2n1.Cc1ccccc1
• InChI: InChI=1S/C17H13N.C17H12.C14H13NO.C14H12.C10H9N.C9H9F3O2.C9H8O.C8H8O2.C7H6F3N.C7H8.C5H5BrS.2CH4/c1-14-10-12-15(13-11-14)6-2-3-7-16-8-4-5-9-17(16)18;1-15-11-13-17(14-12-15)10-6-5-9-16-7-3-2-4-8-16;1-11-7-9-12(10-8-11)14(16)15-13-5-3-2-4-6-13;1-10-6-7-14-12(8-10)9-11-4-2-3-5-13(11)14;1-8-6-7-9-4-2-3-5-10(9)11-8;1-6-3-4-7(13-2)8(5-6)14-9(10,11)12;1-7-6-8-4-2-3-5-9(8)10-7;1-6-2-3-7-8(4-6)10-5-9-7;1-5-2-3-6(11-4-5)7(8,9)10;1-7-5-3-2-4-6-7;1-4-2-3-5(6)7-4;;/h4-5,8-13H,18H2,1H3;2-4,7-8,11-14H,1H3;2-10H,1H3,(H,15,16);2-8H,9H2,1H3;2-7H,1H3;3-5H,1-2H3;2-6H,1H3;2-4H,5H2,1H3;2-4H,1H3;2-6H,1H3;2-3H,1H3;2*1H4
• InChIKey: RJOTXAZUWGSGJX-UHFFFAOYSA-N
• XLogP: 31.60
• TPSA: 130.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1919.18
LogP ≤ 5	31.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-methylthiophene;methane;1-methoxy-4-methyl-2-(trifluoromethoxy)benzene;5-methyl-1,3-benzodioxole;2-methyl-1-benzofuran;2-methyl-9H-fluorene;4-methyl-N-phenylbenzamide;2-[4-(4-methylphenyl)buta-1,3-diynyl]aniline;1-methyl-4-(4-phenylbuta-1,3-diynyl)benzene;2-methylquinoline;5-methyl-2-(trifluoromethyl)pyridine;toluene?

The IUPAC name of 2-bromo-5-methylthiophene;methane;1-methoxy-4-methyl-2-(trifluoromethoxy)benzene;5-methyl-1,3-benzodioxole;2-methyl-1-benzofuran;2-methyl-9H-fluorene;4-methyl-N-phenylbenzamide;2-[4-(4-methylphenyl)buta-1,3-diynyl]aniline;1-methyl-4-(4-phenylbuta-1,3-diynyl)benzene;2-methylquinoline;5-methyl-2-(trifluoromethyl)pyridine;toluene (CID 160644295) is 2-bromo-5-methylthiophene;methane;1-methoxy-4-methyl-2-(trifluoromethoxy)benzene;5-methyl-1,3-benzodioxole;2-methyl-1-benzofuran;2-methyl-9H-fluorene;4-methyl-N-phenylbenzamide;2-[4-(4-methylphenyl)buta-1,3-diynyl]aniline;1-methyl-4-(4-phenylbuta-1,3-diynyl)benzene;2-methylquinoline;5-methyl-2-(trifluoromethyl)pyridine;toluene.

What is the SMILES notation for 2-bromo-5-methylthiophene;methane;1-methoxy-4-methyl-2-(trifluoromethoxy)benzene;5-methyl-1,3-benzodioxole;2-methyl-1-benzofuran;2-methyl-9H-fluorene;4-methyl-N-phenylbenzamide;2-[4-(4-methylphenyl)buta-1,3-diynyl]aniline;1-methyl-4-(4-phenylbuta-1,3-diynyl)benzene;2-methylquinoline;5-methyl-2-(trifluoromethyl)pyridine;toluene?

The canonical SMILES for 2-bromo-5-methylthiophene;methane;1-methoxy-4-methyl-2-(trifluoromethoxy)benzene;5-methyl-1,3-benzodioxole;2-methyl-1-benzofuran;2-methyl-9H-fluorene;4-methyl-N-phenylbenzamide;2-[4-(4-methylphenyl)buta-1,3-diynyl]aniline;1-methyl-4-(4-phenylbuta-1,3-diynyl)benzene;2-methylquinoline;5-methyl-2-(trifluoromethyl)pyridine;toluene is C.C.COc1ccc(C)cc1OC(F)(F)F.Cc1cc2ccccc2o1.Cc1ccc(Br)s1.Cc1ccc(C#CC#Cc2ccccc2)cc1.Cc1ccc(C#CC#Cc2ccccc2N)cc1.Cc1ccc(C(=O)Nc2ccccc2)cc1.Cc1ccc(C(F)(F)F)nc1.Cc1ccc2c(c1)Cc1ccccc1-2.Cc1ccc2c(c1)OCO2.Cc1ccc2ccccc2n1.Cc1ccccc1.

What is the InChIKey of 2-bromo-5-methylthiophene;methane;1-methoxy-4-methyl-2-(trifluoromethoxy)benzene;5-methyl-1,3-benzodioxole;2-methyl-1-benzofuran;2-methyl-9H-fluorene;4-methyl-N-phenylbenzamide;2-[4-(4-methylphenyl)buta-1,3-diynyl]aniline;1-methyl-4-(4-phenylbuta-1,3-diynyl)benzene;2-methylquinoline;5-methyl-2-(trifluoromethyl)pyridine;toluene?

The InChIKey is RJOTXAZUWGSGJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N.C17H12.C14H13NO.C14H12.C10H9N.C9H9F3O2.C9H8O.C8H8O2.C7H6F3N.C7H8.C5H5BrS.2CH4/c1-14-10-12-15(13-11-14)6-2-3-7-16-8-4-5-9-17(16)18;1-15-11-13-17(14-12-15)10-6-5-9-16-7-3-2-4-8-16;1-11-7-9-12(10-8-11)14(16)15-13-5-3-2-4-6-13;1-10-6-7-14-12(8-10)9-11-4-2-3-5-13(11)14;1-8-6-7-9-4-2-3-5-10(9)11-8;1-6-3-4-7(13-2)8(5-6)14-9(10,11)12;1-7-6-8-4-2-3-5-9(8)10-7;1-6-2-3-7-8(4-6)10-5-9-7;1-5-2-3-6(11-4-5)7(8,9)10;1-7-5-3-2-4-6-7;1-4-2-3-5(6)7-4;;/h4-5,8-13H,18H2,1H3;2-4,7-8,11-14H,1H3;2-10H,1H3,(H,15,16);2-8H,9H2,1H3;2-7H,1H3;3-5H,1-2H3;2-6H,1H3;2-4H,5H2,1H3;2-4H,1H3;2-6H,1H3;2-3H,1H3;2*1H4.

What are the key properties of 2-bromo-5-methylthiophene;methane;1-methoxy-4-methyl-2-(trifluoromethoxy)benzene;5-methyl-1,3-benzodioxole;2-methyl-1-benzofuran;2-methyl-9H-fluorene;4-methyl-N-phenylbenzamide;2-[4-(4-methylphenyl)buta-1,3-diynyl]aniline;1-methyl-4-(4-phenylbuta-1,3-diynyl)benzene;2-methylquinoline;5-methyl-2-(trifluoromethyl)pyridine;toluene?

2-bromo-5-methylthiophene;methane;1-methoxy-4-methyl-2-(trifluoromethoxy)benzene;5-methyl-1,3-benzodioxole;2-methyl-1-benzofuran;2-methyl-9H-fluorene;4-methyl-N-phenylbenzamide;2-[4-(4-methylphenyl)buta-1,3-diynyl]aniline;1-methyl-4-(4-phenylbuta-1,3-diynyl)benzene;2-methylquinoline;5-methyl-2-(trifluoromethyl)pyridine;toluene has a molecular weight of 1919.18 g/mol, XLogP of 31.60, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-5-methylthiophene;methane;1-methoxy-4-methyl-2-(trifluoromethoxy)benzene;5-methyl-1,3-benzodioxole;2-methyl-1-benzofuran;2-methyl-9H-fluorene;4-methyl-N-phenylbenzamide;2-[4-(4-methylphenyl)buta-1,3-diynyl]aniline;1-methyl-4-(4-phenylbuta-1,3-diynyl)benzene;2-methylquinoline;5-methyl-2-(trifluoromethyl)pyridine;toluene is sourced from PubChem (CID 160644295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).