1-tert-butyl-4-methylbenzene;1-chloro-2-methylbenzene;1-chloro-3-methylbenzene;1-(1,1-difluoroethyl)-4-methylbenzene;1,4-dimethylpyridin-1-ium;1-hydroxy-3-methylpyridin-1-ium;1-methoxy-4-methylbenzene;3-methylbenzonitrile;methylcyclohexane;2-methyl-2,3-dihydro-1H-indene;1-methylnaphthalene;2-methylnaphthalene;1-methyl-4-phenylbenzene;3-methylpyridine;1-methyl-4-(trifluoromethoxy)benzene;toluene;tris(1,4-xylene)

C167H193Cl2F5N4O3+2 — CID 157315613

About 1-tert-butyl-4-methylbenzene;1-chloro-2-methylbenzene;1-chloro-3-methylbenzene;1-(1,1-difluoroethyl)-4-methylbenzene;1,4-dimethylpyridin-1-ium;1-hydroxy-3-methylpyridin-1-ium;1-methoxy-4-methylbenzene;3-methylbenzonitrile;methylcyclohexane;2-methyl-2,3-dihydro-1H-indene;1-methylnaphthalene;2-methylnaphthalene;1-methyl-4-phenylbenzene;3-methylpyridine;1-methyl-4-(trifluoromethoxy)benzene;toluene;tris(1,4-xylene)

1-tert-butyl-4-methylbenzene;1-chloro-2-methylbenzene;1-chloro-3-methylbenzene;1-(1,1-difluoroethyl)-4-methylbenzene;1,4-dimethylpyridin-1-ium;1-hydroxy-3-methylpyridin-1-ium;1-methoxy-4-methylbenzene;3-methylbenzonitrile;methylcyclohexane;2-methyl-2,3-dihydro-1H-indene;1-methylnaphthalene;2-methylnaphthalene;1-methyl-4-phenylbenzene;3-methylpyridine;1-methyl-4-(trifluoromethoxy)benzene;toluene;tris(1,4-xylene) (PubChem CID 157315613) has the molecular formula C167H193Cl2F5N4O3+2 and a molecular weight of 2470.30 g/mol. Its IUPAC name is 1-tert-butyl-4-methylbenzene;1-chloro-2-methylbenzene;1-chloro-3-methylbenzene;1-(1,1-difluoroethyl)-4-methylbenzene;1,4-dimethylpyridin-1-ium;1-hydroxy-3-methylpyridin-1-ium;1-methoxy-4-methylbenzene;3-methylbenzonitrile;methylcyclohexane;2-methyl-2,3-dihydro-1H-indene;1-methylnaphthalene;2-methylnaphthalene;1-methyl-4-phenylbenzene;3-methylpyridine;1-methyl-4-(trifluoromethoxy)benzene;toluene;tris(1,4-xylene).

Molecular Properties

• Compound Name: 1-tert-butyl-4-methylbenzene;1-chloro-2-methylbenzene;1-chloro-3-methylbenzene;1-(1,1-difluoroethyl)-4-methylbenzene;1,4-dimethylpyridin-1-ium;1-hydroxy-3-methylpyridin-1-ium;1-methoxy-4-methylbenzene;3-methylbenzonitrile;methylcyclohexane;2-methyl-2,3-dihydro-1H-indene;1-methylnaphthalene;2-methylnaphthalene;1-methyl-4-phenylbenzene;3-methylpyridine;1-methyl-4-(trifluoromethoxy)benzene;toluene;tris(1,4-xylene)
• PubChem CID: 157315613
• Molecular Formula: C167H193Cl2F5N4O3+2
• Molecular Weight: 2470.30 g/mol
• Exact Mass: 2467.44
• IUPAC Name: 1-tert-butyl-4-methylbenzene;1-chloro-2-methylbenzene;1-chloro-3-methylbenzene;1-(1,1-difluoroethyl)-4-methylbenzene;1,4-dimethylpyridin-1-ium;1-hydroxy-3-methylpyridin-1-ium;1-methoxy-4-methylbenzene;3-methylbenzonitrile;methylcyclohexane;2-methyl-2,3-dihydro-1H-indene;1-methylnaphthalene;2-methylnaphthalene;1-methyl-4-phenylbenzene;3-methylpyridine;1-methyl-4-(trifluoromethoxy)benzene;toluene;tris(1,4-xylene)
• SMILES: CC1CCCCC1.CC1Cc2ccccc2C1.COc1ccc(C)cc1.Cc1cc[n+](C)cc1.Cc1ccc(-c2ccccc2)cc1.Cc1ccc(C(C)(C)C)cc1.Cc1ccc(C(C)(F)F)cc1.Cc1ccc(C)cc1.Cc1ccc(C)cc1.Cc1ccc(C)cc1.Cc1ccc(OC(F)(F)F)cc1.Cc1ccc2ccccc2c1.Cc1ccc[n+](O)c1.Cc1cccc(C#N)c1.Cc1cccc(Cl)c1.Cc1cccc2ccccc12.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1Cl.Cc1cccnc1
• InChI: InChI=1S/C13H12.2C11H10.C11H16.C10H12.C9H10F2.C8H7F3O.C8H7N.C8H10O.3C8H10.2C7H7Cl.C7H10N.C7H14.2C7H8.C6H8NO.C6H7N/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;1-9-6-7-10-4-2-3-5-11(10)8-9;1-9-5-7-10(8-6-9)11(2,3)4;1-8-6-9-4-2-3-5-10(9)7-8;1-7-3-5-8(6-4-7)9(2,10)11;1-6-2-4-7(5-3-6)12-8(9,10)11;1-7-3-2-4-8(5-7)6-9;1-7-3-5-8(9-2)6-4-7;3*1-7-3-5-8(2)6-4-7;1-6-3-2-4-7(8)5-6;1-6-4-2-3-5-7(6)8;1-7-3-5-8(2)6-4-7;3*1-7-5-3-2-4-6-7;1-6-3-2-4-7(8)5-6;1-6-3-2-4-7-5-6/h2-10H,1H3;2*2-8H,1H3;5-8H,1-4H3;2-5,8H,6-7H2,1H3;3-6H,1-2H3;2-5H,1H3;2-5H,1H3;3-6H,1-2H3;3*3-6H,1-2H3;2*2-5H,1H3;3-6H,1-2H3;7H,2-6H2,1H3;2*2-6H,1H3;2-5,8H,1H3;2-5H,1H3/q;;;;;;;;;;;;;;+1;;;;+1
• InChIKey: VBSUTFLOKXCOGV-UHFFFAOYSA-N
• XLogP: 47.06
• TPSA: 83.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 181
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2470.30
LogP ≤ 5	47.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-methylbenzene;1-chloro-2-methylbenzene;1-chloro-3-methylbenzene;1-(1,1-difluoroethyl)-4-methylbenzene;1,4-dimethylpyridin-1-ium;1-hydroxy-3-methylpyridin-1-ium;1-methoxy-4-methylbenzene;3-methylbenzonitrile;methylcyclohexane;2-methyl-2,3-dihydro-1H-indene;1-methylnaphthalene;2-methylnaphthalene;1-methyl-4-phenylbenzene;3-methylpyridine;1-methyl-4-(trifluoromethoxy)benzene;toluene;tris(1,4-xylene)?

The IUPAC name of 1-tert-butyl-4-methylbenzene;1-chloro-2-methylbenzene;1-chloro-3-methylbenzene;1-(1,1-difluoroethyl)-4-methylbenzene;1,4-dimethylpyridin-1-ium;1-hydroxy-3-methylpyridin-1-ium;1-methoxy-4-methylbenzene;3-methylbenzonitrile;methylcyclohexane;2-methyl-2,3-dihydro-1H-indene;1-methylnaphthalene;2-methylnaphthalene;1-methyl-4-phenylbenzene;3-methylpyridine;1-methyl-4-(trifluoromethoxy)benzene;toluene;tris(1,4-xylene) (CID 157315613) is 1-tert-butyl-4-methylbenzene;1-chloro-2-methylbenzene;1-chloro-3-methylbenzene;1-(1,1-difluoroethyl)-4-methylbenzene;1,4-dimethylpyridin-1-ium;1-hydroxy-3-methylpyridin-1-ium;1-methoxy-4-methylbenzene;3-methylbenzonitrile;methylcyclohexane;2-methyl-2,3-dihydro-1H-indene;1-methylnaphthalene;2-methylnaphthalene;1-methyl-4-phenylbenzene;3-methylpyridine;1-methyl-4-(trifluoromethoxy)benzene;toluene;tris(1,4-xylene).

What is the SMILES notation for 1-tert-butyl-4-methylbenzene;1-chloro-2-methylbenzene;1-chloro-3-methylbenzene;1-(1,1-difluoroethyl)-4-methylbenzene;1,4-dimethylpyridin-1-ium;1-hydroxy-3-methylpyridin-1-ium;1-methoxy-4-methylbenzene;3-methylbenzonitrile;methylcyclohexane;2-methyl-2,3-dihydro-1H-indene;1-methylnaphthalene;2-methylnaphthalene;1-methyl-4-phenylbenzene;3-methylpyridine;1-methyl-4-(trifluoromethoxy)benzene;toluene;tris(1,4-xylene)?

The canonical SMILES for 1-tert-butyl-4-methylbenzene;1-chloro-2-methylbenzene;1-chloro-3-methylbenzene;1-(1,1-difluoroethyl)-4-methylbenzene;1,4-dimethylpyridin-1-ium;1-hydroxy-3-methylpyridin-1-ium;1-methoxy-4-methylbenzene;3-methylbenzonitrile;methylcyclohexane;2-methyl-2,3-dihydro-1H-indene;1-methylnaphthalene;2-methylnaphthalene;1-methyl-4-phenylbenzene;3-methylpyridine;1-methyl-4-(trifluoromethoxy)benzene;toluene;tris(1,4-xylene) is CC1CCCCC1.CC1Cc2ccccc2C1.COc1ccc(C)cc1.Cc1cc[n+](C)cc1.Cc1ccc(-c2ccccc2)cc1.Cc1ccc(C(C)(C)C)cc1.Cc1ccc(C(C)(F)F)cc1.Cc1ccc(C)cc1.Cc1ccc(C)cc1.Cc1ccc(C)cc1.Cc1ccc(OC(F)(F)F)cc1.Cc1ccc2ccccc2c1.Cc1ccc[n+](O)c1.Cc1cccc(C#N)c1.Cc1cccc(Cl)c1.Cc1cccc2ccccc12.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1Cl.Cc1cccnc1.

What is the InChIKey of 1-tert-butyl-4-methylbenzene;1-chloro-2-methylbenzene;1-chloro-3-methylbenzene;1-(1,1-difluoroethyl)-4-methylbenzene;1,4-dimethylpyridin-1-ium;1-hydroxy-3-methylpyridin-1-ium;1-methoxy-4-methylbenzene;3-methylbenzonitrile;methylcyclohexane;2-methyl-2,3-dihydro-1H-indene;1-methylnaphthalene;2-methylnaphthalene;1-methyl-4-phenylbenzene;3-methylpyridine;1-methyl-4-(trifluoromethoxy)benzene;toluene;tris(1,4-xylene)?

The InChIKey is VBSUTFLOKXCOGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12.2C11H10.C11H16.C10H12.C9H10F2.C8H7F3O.C8H7N.C8H10O.3C8H10.2C7H7Cl.C7H10N.C7H14.2C7H8.C6H8NO.C6H7N/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;1-9-6-7-10-4-2-3-5-11(10)8-9;1-9-5-7-10(8-6-9)11(2,3)4;1-8-6-9-4-2-3-5-10(9)7-8;1-7-3-5-8(6-4-7)9(2,10)11;1-6-2-4-7(5-3-6)12-8(9,10)11;1-7-3-2-4-8(5-7)6-9;1-7-3-5-8(9-2)6-4-7;3*1-7-3-5-8(2)6-4-7;1-6-3-2-4-7(8)5-6;1-6-4-2-3-5-7(6)8;1-7-3-5-8(2)6-4-7;3*1-7-5-3-2-4-6-7;1-6-3-2-4-7(8)5-6;1-6-3-2-4-7-5-6/h2-10H,1H3;2*2-8H,1H3;5-8H,1-4H3;2-5,8H,6-7H2,1H3;3-6H,1-2H3;2-5H,1H3;2-5H,1H3;3-6H,1-2H3;3*3-6H,1-2H3;2*2-5H,1H3;3-6H,1-2H3;7H,2-6H2,1H3;2*2-6H,1H3;2-5,8H,1H3;2-5H,1H3/q;;;;;;;;;;;;;;+1;;;;+1;.

What are the key properties of 1-tert-butyl-4-methylbenzene;1-chloro-2-methylbenzene;1-chloro-3-methylbenzene;1-(1,1-difluoroethyl)-4-methylbenzene;1,4-dimethylpyridin-1-ium;1-hydroxy-3-methylpyridin-1-ium;1-methoxy-4-methylbenzene;3-methylbenzonitrile;methylcyclohexane;2-methyl-2,3-dihydro-1H-indene;1-methylnaphthalene;2-methylnaphthalene;1-methyl-4-phenylbenzene;3-methylpyridine;1-methyl-4-(trifluoromethoxy)benzene;toluene;tris(1,4-xylene)?

1-tert-butyl-4-methylbenzene;1-chloro-2-methylbenzene;1-chloro-3-methylbenzene;1-(1,1-difluoroethyl)-4-methylbenzene;1,4-dimethylpyridin-1-ium;1-hydroxy-3-methylpyridin-1-ium;1-methoxy-4-methylbenzene;3-methylbenzonitrile;methylcyclohexane;2-methyl-2,3-dihydro-1H-indene;1-methylnaphthalene;2-methylnaphthalene;1-methyl-4-phenylbenzene;3-methylpyridine;1-methyl-4-(trifluoromethoxy)benzene;toluene;tris(1,4-xylene) has a molecular weight of 2470.30 g/mol, XLogP of 47.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tert-butyl-4-methylbenzene;1-chloro-2-methylbenzene;1-chloro-3-methylbenzene;1-(1,1-difluoroethyl)-4-methylbenzene;1,4-dimethylpyridin-1-ium;1-hydroxy-3-methylpyridin-1-ium;1-methoxy-4-methylbenzene;3-methylbenzonitrile;methylcyclohexane;2-methyl-2,3-dihydro-1H-indene;1-methylnaphthalene;2-methylnaphthalene;1-methyl-4-phenylbenzene;3-methylpyridine;1-methyl-4-(trifluoromethoxy)benzene;toluene;tris(1,4-xylene) is sourced from PubChem (CID 157315613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).