1-chloro-4-methylbenzene;2,4-dimethylaniline;1-fluoro-4-methylbenzene;1-fluoro-4-(3-methylphenoxy)benzene;1-isocyano-4-methylbenzene;1-(isocyanomethyl)-3-methylbenzene;1-(isocyanomethyl)-4-methylbenzene;methane;1-methoxy-3-methylbenzene;N-(4-methylphenyl)acetamide;1-methyl-3-phenylbenzene;2-(3-methylphenyl)ethanol;1-(3-methylphenyl)ethanone;(3-methylphenyl)methanol;toluene;1,3-xylene;bis(1,4-xylene)

C160H212ClF2N5O6 — CID 158680054

About 1-chloro-4-methylbenzene;2,4-dimethylaniline;1-fluoro-4-methylbenzene;1-fluoro-4-(3-methylphenoxy)benzene;1-isocyano-4-methylbenzene;1-(isocyanomethyl)-3-methylbenzene;1-(isocyanomethyl)-4-methylbenzene;methane;1-methoxy-3-methylbenzene;N-(4-methylphenyl)acetamide;1-methyl-3-phenylbenzene;2-(3-methylphenyl)ethanol;1-(3-methylphenyl)ethanone;(3-methylphenyl)methanol;toluene;1,3-xylene;bis(1,4-xylene)

1-chloro-4-methylbenzene;2,4-dimethylaniline;1-fluoro-4-methylbenzene;1-fluoro-4-(3-methylphenoxy)benzene;1-isocyano-4-methylbenzene;1-(isocyanomethyl)-3-methylbenzene;1-(isocyanomethyl)-4-methylbenzene;methane;1-methoxy-3-methylbenzene;N-(4-methylphenyl)acetamide;1-methyl-3-phenylbenzene;2-(3-methylphenyl)ethanol;1-(3-methylphenyl)ethanone;(3-methylphenyl)methanol;toluene;1,3-xylene;bis(1,4-xylene) (PubChem CID 158680054) has the molecular formula C160H212ClF2N5O6 and a molecular weight of 2374.93 g/mol. Its IUPAC name is 1-chloro-4-methylbenzene;2,4-dimethylaniline;1-fluoro-4-methylbenzene;1-fluoro-4-(3-methylphenoxy)benzene;1-isocyano-4-methylbenzene;1-(isocyanomethyl)-3-methylbenzene;1-(isocyanomethyl)-4-methylbenzene;methane;1-methoxy-3-methylbenzene;N-(4-methylphenyl)acetamide;1-methyl-3-phenylbenzene;2-(3-methylphenyl)ethanol;1-(3-methylphenyl)ethanone;(3-methylphenyl)methanol;toluene;1,3-xylene;bis(1,4-xylene).

Molecular Properties

• Compound Name: 1-chloro-4-methylbenzene;2,4-dimethylaniline;1-fluoro-4-methylbenzene;1-fluoro-4-(3-methylphenoxy)benzene;1-isocyano-4-methylbenzene;1-(isocyanomethyl)-3-methylbenzene;1-(isocyanomethyl)-4-methylbenzene;methane;1-methoxy-3-methylbenzene;N-(4-methylphenyl)acetamide;1-methyl-3-phenylbenzene;2-(3-methylphenyl)ethanol;1-(3-methylphenyl)ethanone;(3-methylphenyl)methanol;toluene;1,3-xylene;bis(1,4-xylene)
• PubChem CID: 158680054
• Molecular Formula: C160H212ClF2N5O6
• Molecular Weight: 2374.93 g/mol
• Exact Mass: 2372.61
• IUPAC Name: 1-chloro-4-methylbenzene;2,4-dimethylaniline;1-fluoro-4-methylbenzene;1-fluoro-4-(3-methylphenoxy)benzene;1-isocyano-4-methylbenzene;1-(isocyanomethyl)-3-methylbenzene;1-(isocyanomethyl)-4-methylbenzene;methane;1-methoxy-3-methylbenzene;N-(4-methylphenyl)acetamide;1-methyl-3-phenylbenzene;2-(3-methylphenyl)ethanol;1-(3-methylphenyl)ethanone;(3-methylphenyl)methanol;toluene;1,3-xylene;bis(1,4-xylene)
• SMILES: C.C.C.C.C.C.C.C.C.C.C.C.CC(=O)Nc1ccc(C)cc1.CC(=O)c1cccc(C)c1.COc1cccc(C)c1.Cc1ccc(C)cc1.Cc1ccc(C)cc1.Cc1ccc(Cl)cc1.Cc1ccc(F)cc1.Cc1ccc(N)c(C)c1.Cc1cccc(-c2ccccc2)c1.Cc1cccc(C)c1.Cc1cccc(CCO)c1.Cc1cccc(CO)c1.Cc1cccc(Oc2ccc(F)cc2)c1.Cc1ccccc1.[C-]#[N+]Cc1ccc(C)cc1.[C-]#[N+]Cc1cccc(C)c1.[C-]#[N+]c1ccc(C)cc1
• InChI: InChI=1S/C13H11FO.C13H12.C9H11NO.2C9H9N.C9H10O.C9H12O.C8H7N.C8H11N.2C8H10O.3C8H10.C7H7Cl.C7H7F.C7H8.12CH4/c1-10-3-2-4-13(9-10)15-12-7-5-11(14)6-8-12;1-11-6-5-9-13(10-11)12-7-3-2-4-8-12;1-7-3-5-9(6-4-7)10-8(2)11;1-8-3-5-9(6-4-8)7-10-2;1-8-4-3-5-9(6-8)7-10-2;1-7-4-3-5-9(6-7)8(2)10;1-8-3-2-4-9(7-8)5-6-10;1-7-3-5-8(9-2)6-4-7;1-6-3-4-8(9)7(2)5-6;1-7-4-3-5-8(6-7)9-2;1-7-3-2-4-8(5-7)6-9;2*1-7-3-5-8(2)6-4-7;1-7-4-3-5-8(2)6-7;2*1-6-2-4-7(8)5-3-6;1-7-5-3-2-4-6-7;;;;;;;;;;;;/h2-9H,1H3;2-10H,1H3;3-6H,1-2H3,(H,10,11);2*3-6H,7H2,1H3;3-6H,1-2H3;2-4,7,10H,5-6H2,1H3;3-6H,1H3;3-5H,9H2,1-2H3;3-6H,1-2H3;2-5,9H,6H2,1H3;3*3-6H,1-2H3;2*2-5H,1H3;2-6H,1H3;12*1H4
• InChIKey: IEZRQZNOTUZXOT-UHFFFAOYSA-N
• XLogP: 47.34
• TPSA: 144.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 174
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2374.93
LogP ≤ 5	47.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-methylbenzene;2,4-dimethylaniline;1-fluoro-4-methylbenzene;1-fluoro-4-(3-methylphenoxy)benzene;1-isocyano-4-methylbenzene;1-(isocyanomethyl)-3-methylbenzene;1-(isocyanomethyl)-4-methylbenzene;methane;1-methoxy-3-methylbenzene;N-(4-methylphenyl)acetamide;1-methyl-3-phenylbenzene;2-(3-methylphenyl)ethanol;1-(3-methylphenyl)ethanone;(3-methylphenyl)methanol;toluene;1,3-xylene;bis(1,4-xylene)?

The IUPAC name of 1-chloro-4-methylbenzene;2,4-dimethylaniline;1-fluoro-4-methylbenzene;1-fluoro-4-(3-methylphenoxy)benzene;1-isocyano-4-methylbenzene;1-(isocyanomethyl)-3-methylbenzene;1-(isocyanomethyl)-4-methylbenzene;methane;1-methoxy-3-methylbenzene;N-(4-methylphenyl)acetamide;1-methyl-3-phenylbenzene;2-(3-methylphenyl)ethanol;1-(3-methylphenyl)ethanone;(3-methylphenyl)methanol;toluene;1,3-xylene;bis(1,4-xylene) (CID 158680054) is 1-chloro-4-methylbenzene;2,4-dimethylaniline;1-fluoro-4-methylbenzene;1-fluoro-4-(3-methylphenoxy)benzene;1-isocyano-4-methylbenzene;1-(isocyanomethyl)-3-methylbenzene;1-(isocyanomethyl)-4-methylbenzene;methane;1-methoxy-3-methylbenzene;N-(4-methylphenyl)acetamide;1-methyl-3-phenylbenzene;2-(3-methylphenyl)ethanol;1-(3-methylphenyl)ethanone;(3-methylphenyl)methanol;toluene;1,3-xylene;bis(1,4-xylene).

What is the SMILES notation for 1-chloro-4-methylbenzene;2,4-dimethylaniline;1-fluoro-4-methylbenzene;1-fluoro-4-(3-methylphenoxy)benzene;1-isocyano-4-methylbenzene;1-(isocyanomethyl)-3-methylbenzene;1-(isocyanomethyl)-4-methylbenzene;methane;1-methoxy-3-methylbenzene;N-(4-methylphenyl)acetamide;1-methyl-3-phenylbenzene;2-(3-methylphenyl)ethanol;1-(3-methylphenyl)ethanone;(3-methylphenyl)methanol;toluene;1,3-xylene;bis(1,4-xylene)?

The canonical SMILES for 1-chloro-4-methylbenzene;2,4-dimethylaniline;1-fluoro-4-methylbenzene;1-fluoro-4-(3-methylphenoxy)benzene;1-isocyano-4-methylbenzene;1-(isocyanomethyl)-3-methylbenzene;1-(isocyanomethyl)-4-methylbenzene;methane;1-methoxy-3-methylbenzene;N-(4-methylphenyl)acetamide;1-methyl-3-phenylbenzene;2-(3-methylphenyl)ethanol;1-(3-methylphenyl)ethanone;(3-methylphenyl)methanol;toluene;1,3-xylene;bis(1,4-xylene) is C.C.C.C.C.C.C.C.C.C.C.C.CC(=O)Nc1ccc(C)cc1.CC(=O)c1cccc(C)c1.COc1cccc(C)c1.Cc1ccc(C)cc1.Cc1ccc(C)cc1.Cc1ccc(Cl)cc1.Cc1ccc(F)cc1.Cc1ccc(N)c(C)c1.Cc1cccc(-c2ccccc2)c1.Cc1cccc(C)c1.Cc1cccc(CCO)c1.Cc1cccc(CO)c1.Cc1cccc(Oc2ccc(F)cc2)c1.Cc1ccccc1.[C-]#[N+]Cc1ccc(C)cc1.[C-]#[N+]Cc1cccc(C)c1.[C-]#[N+]c1ccc(C)cc1.

What is the InChIKey of 1-chloro-4-methylbenzene;2,4-dimethylaniline;1-fluoro-4-methylbenzene;1-fluoro-4-(3-methylphenoxy)benzene;1-isocyano-4-methylbenzene;1-(isocyanomethyl)-3-methylbenzene;1-(isocyanomethyl)-4-methylbenzene;methane;1-methoxy-3-methylbenzene;N-(4-methylphenyl)acetamide;1-methyl-3-phenylbenzene;2-(3-methylphenyl)ethanol;1-(3-methylphenyl)ethanone;(3-methylphenyl)methanol;toluene;1,3-xylene;bis(1,4-xylene)?

The InChIKey is IEZRQZNOTUZXOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FO.C13H12.C9H11NO.2C9H9N.C9H10O.C9H12O.C8H7N.C8H11N.2C8H10O.3C8H10.C7H7Cl.C7H7F.C7H8.12CH4/c1-10-3-2-4-13(9-10)15-12-7-5-11(14)6-8-12;1-11-6-5-9-13(10-11)12-7-3-2-4-8-12;1-7-3-5-9(6-4-7)10-8(2)11;1-8-3-5-9(6-4-8)7-10-2;1-8-4-3-5-9(6-8)7-10-2;1-7-4-3-5-9(6-7)8(2)10;1-8-3-2-4-9(7-8)5-6-10;1-7-3-5-8(9-2)6-4-7;1-6-3-4-8(9)7(2)5-6;1-7-4-3-5-8(6-7)9-2;1-7-3-2-4-8(5-7)6-9;2*1-7-3-5-8(2)6-4-7;1-7-4-3-5-8(2)6-7;2*1-6-2-4-7(8)5-3-6;1-7-5-3-2-4-6-7;;;;;;;;;;;;/h2-9H,1H3;2-10H,1H3;3-6H,1-2H3,(H,10,11);2*3-6H,7H2,1H3;3-6H,1-2H3;2-4,7,10H,5-6H2,1H3;3-6H,1H3;3-5H,9H2,1-2H3;3-6H,1-2H3;2-5,9H,6H2,1H3;3*3-6H,1-2H3;2*2-5H,1H3;2-6H,1H3;12*1H4.

What are the key properties of 1-chloro-4-methylbenzene;2,4-dimethylaniline;1-fluoro-4-methylbenzene;1-fluoro-4-(3-methylphenoxy)benzene;1-isocyano-4-methylbenzene;1-(isocyanomethyl)-3-methylbenzene;1-(isocyanomethyl)-4-methylbenzene;methane;1-methoxy-3-methylbenzene;N-(4-methylphenyl)acetamide;1-methyl-3-phenylbenzene;2-(3-methylphenyl)ethanol;1-(3-methylphenyl)ethanone;(3-methylphenyl)methanol;toluene;1,3-xylene;bis(1,4-xylene)?

1-chloro-4-methylbenzene;2,4-dimethylaniline;1-fluoro-4-methylbenzene;1-fluoro-4-(3-methylphenoxy)benzene;1-isocyano-4-methylbenzene;1-(isocyanomethyl)-3-methylbenzene;1-(isocyanomethyl)-4-methylbenzene;methane;1-methoxy-3-methylbenzene;N-(4-methylphenyl)acetamide;1-methyl-3-phenylbenzene;2-(3-methylphenyl)ethanol;1-(3-methylphenyl)ethanone;(3-methylphenyl)methanol;toluene;1,3-xylene;bis(1,4-xylene) has a molecular weight of 2374.93 g/mol, XLogP of 47.34, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-chloro-4-methylbenzene;2,4-dimethylaniline;1-fluoro-4-methylbenzene;1-fluoro-4-(3-methylphenoxy)benzene;1-isocyano-4-methylbenzene;1-(isocyanomethyl)-3-methylbenzene;1-(isocyanomethyl)-4-methylbenzene;methane;1-methoxy-3-methylbenzene;N-(4-methylphenyl)acetamide;1-methyl-3-phenylbenzene;2-(3-methylphenyl)ethanol;1-(3-methylphenyl)ethanone;(3-methylphenyl)methanol;toluene;1,3-xylene;bis(1,4-xylene) is sourced from PubChem (CID 158680054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).