1-chloro-2-ethylbenzene;1-chloro-3-ethylbenzene;1-chloro-4-ethylbenzene;2-ethylaniline;3-ethylaniline;2-ethylbenzonitrile;ethyl 4-ethylbenzoate;1-ethyl-4-fluoro-2-(trifluoromethyl)benzene;1-ethyl-3-isocyanobenzene;1-ethyl-4-isocyanobenzene;bis(1-ethyl-3-methylbenzene);1-ethyl-4-methylbenzene;1-ethyl-2-nitrobenzene;1-ethyl-3-nitrobenzene;1-ethyl-4-nitrobenzene;2-ethylpyridine;3-ethylpyridine;1-ethyl-2-(trifluoromethoxy)benzene;methyl 3-ethylbenzoate;methyl 4-ethylbenzoate;bis(1,4-xylene)

C197H232Cl3F7N10O13 — CID 158292365

About 1-chloro-2-ethylbenzene;1-chloro-3-ethylbenzene;1-chloro-4-ethylbenzene;2-ethylaniline;3-ethylaniline;2-ethylbenzonitrile;ethyl 4-ethylbenzoate;1-ethyl-4-fluoro-2-(trifluoromethyl)benzene;1-ethyl-3-isocyanobenzene;1-ethyl-4-isocyanobenzene;bis(1-ethyl-3-methylbenzene);1-ethyl-4-methylbenzene;1-ethyl-2-nitrobenzene;1-ethyl-3-nitrobenzene;1-ethyl-4-nitrobenzene;2-ethylpyridine;3-ethylpyridine;1-ethyl-2-(trifluoromethoxy)benzene;methyl 3-ethylbenzoate;methyl 4-ethylbenzoate;bis(1,4-xylene)

1-chloro-2-ethylbenzene;1-chloro-3-ethylbenzene;1-chloro-4-ethylbenzene;2-ethylaniline;3-ethylaniline;2-ethylbenzonitrile;ethyl 4-ethylbenzoate;1-ethyl-4-fluoro-2-(trifluoromethyl)benzene;1-ethyl-3-isocyanobenzene;1-ethyl-4-isocyanobenzene;bis(1-ethyl-3-methylbenzene);1-ethyl-4-methylbenzene;1-ethyl-2-nitrobenzene;1-ethyl-3-nitrobenzene;1-ethyl-4-nitrobenzene;2-ethylpyridine;3-ethylpyridine;1-ethyl-2-(trifluoromethoxy)benzene;methyl 3-ethylbenzoate;methyl 4-ethylbenzoate;bis(1,4-xylene) (PubChem CID 158292365) has the molecular formula C197H232Cl3F7N10O13 and a molecular weight of 3187.42 g/mol. Its IUPAC name is 1-chloro-2-ethylbenzene;1-chloro-3-ethylbenzene;1-chloro-4-ethylbenzene;2-ethylaniline;3-ethylaniline;2-ethylbenzonitrile;ethyl 4-ethylbenzoate;1-ethyl-4-fluoro-2-(trifluoromethyl)benzene;1-ethyl-3-isocyanobenzene;1-ethyl-4-isocyanobenzene;bis(1-ethyl-3-methylbenzene);1-ethyl-4-methylbenzene;1-ethyl-2-nitrobenzene;1-ethyl-3-nitrobenzene;1-ethyl-4-nitrobenzene;2-ethylpyridine;3-ethylpyridine;1-ethyl-2-(trifluoromethoxy)benzene;methyl 3-ethylbenzoate;methyl 4-ethylbenzoate;bis(1,4-xylene).

Molecular Properties

• Compound Name: 1-chloro-2-ethylbenzene;1-chloro-3-ethylbenzene;1-chloro-4-ethylbenzene;2-ethylaniline;3-ethylaniline;2-ethylbenzonitrile;ethyl 4-ethylbenzoate;1-ethyl-4-fluoro-2-(trifluoromethyl)benzene;1-ethyl-3-isocyanobenzene;1-ethyl-4-isocyanobenzene;bis(1-ethyl-3-methylbenzene);1-ethyl-4-methylbenzene;1-ethyl-2-nitrobenzene;1-ethyl-3-nitrobenzene;1-ethyl-4-nitrobenzene;2-ethylpyridine;3-ethylpyridine;1-ethyl-2-(trifluoromethoxy)benzene;methyl 3-ethylbenzoate;methyl 4-ethylbenzoate;bis(1,4-xylene)
• PubChem CID: 158292365
• Molecular Formula: C197H232Cl3F7N10O13
• Molecular Weight: 3187.42 g/mol
• Exact Mass: 3183.68
• IUPAC Name: 1-chloro-2-ethylbenzene;1-chloro-3-ethylbenzene;1-chloro-4-ethylbenzene;2-ethylaniline;3-ethylaniline;2-ethylbenzonitrile;ethyl 4-ethylbenzoate;1-ethyl-4-fluoro-2-(trifluoromethyl)benzene;1-ethyl-3-isocyanobenzene;1-ethyl-4-isocyanobenzene;bis(1-ethyl-3-methylbenzene);1-ethyl-4-methylbenzene;1-ethyl-2-nitrobenzene;1-ethyl-3-nitrobenzene;1-ethyl-4-nitrobenzene;2-ethylpyridine;3-ethylpyridine;1-ethyl-2-(trifluoromethoxy)benzene;methyl 3-ethylbenzoate;methyl 4-ethylbenzoate;bis(1,4-xylene)
• SMILES: CCOC(=O)c1ccc(CC)cc1.CCc1ccc(C(=O)OC)cc1.CCc1ccc(C)cc1.CCc1ccc(Cl)cc1.CCc1ccc(F)cc1C(F)(F)F.CCc1ccc([N+](=O)[O-])cc1.CCc1cccc(C(=O)OC)c1.CCc1cccc(C)c1.CCc1cccc(C)c1.CCc1cccc(Cl)c1.CCc1cccc(N)c1.CCc1cccc([N+](=O)[O-])c1.CCc1ccccc1C#N.CCc1ccccc1Cl.CCc1ccccc1N.CCc1ccccc1OC(F)(F)F.CCc1ccccc1[N+](=O)[O-].CCc1ccccn1.CCc1cccnc1.Cc1ccc(C)cc1.Cc1ccc(C)cc1.[C-]#[N+]c1ccc(CC)cc1.[C-]#[N+]c1cccc(CC)c1
• InChI: InChI=1S/C11H14O2.2C10H12O2.C9H8F4.C9H9F3O.3C9H9N.3C9H12.3C8H9Cl.3C8H9NO2.2C8H11N.2C8H10.2C7H9N/c1-3-9-5-7-10(8-6-9)11(12)13-4-2;1-3-8-4-6-9(7-5-8)10(11)12-2;1-3-8-5-4-6-9(7-8)10(11)12-2;1-2-6-3-4-7(10)5-8(6)9(11,12)13;1-2-7-5-3-4-6-8(7)13-9(10,11)12;1-3-8-4-6-9(10-2)7-5-8;1-3-8-5-4-6-9(7-8)10-2;1-2-8-5-3-4-6-9(8)7-10;1-3-9-6-4-8(2)5-7-9;2*1-3-9-6-4-5-8(2)7-9;1-2-7-3-5-8(9)6-4-7;1-2-7-4-3-5-8(9)6-7;1-2-7-5-3-4-6-8(7)9;1-2-7-3-5-8(6-4-7)9(10)11;1-2-7-4-3-5-8(6-7)9(10)11;1-2-7-5-3-4-6-8(7)9(10)11;1-2-7-4-3-5-8(9)6-7;1-2-7-5-3-4-6-8(7)9;2*1-7-3-5-8(2)6-4-7;1-2-7-4-3-5-8-6-7;1-2-7-5-3-4-6-8-7/h5-8H,3-4H2,1-2H3;2*4-7H,3H2,1-2H3;3-5H,2H2,1H3;3-6H,2H2,1H3;2*4-7H,3H2,1H3;3-6H,2H2,1H3;3*4-7H,3H2,1-2H3;3*3-6H,2H2,1H3;3*3-6H,2H2,1H3;2*3-6H,2,9H2,1H3;2*3-6H,1-2H3;2*3-6H,2H2,1H3
• InChIKey: GLMXJJYKCOOBNR-UHFFFAOYSA-N
• XLogP: 55.18
• TPSA: 327.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 29
• Heavy Atoms: 230
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3187.42
LogP ≤ 5	55.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-ethylbenzene;1-chloro-3-ethylbenzene;1-chloro-4-ethylbenzene;2-ethylaniline;3-ethylaniline;2-ethylbenzonitrile;ethyl 4-ethylbenzoate;1-ethyl-4-fluoro-2-(trifluoromethyl)benzene;1-ethyl-3-isocyanobenzene;1-ethyl-4-isocyanobenzene;bis(1-ethyl-3-methylbenzene);1-ethyl-4-methylbenzene;1-ethyl-2-nitrobenzene;1-ethyl-3-nitrobenzene;1-ethyl-4-nitrobenzene;2-ethylpyridine;3-ethylpyridine;1-ethyl-2-(trifluoromethoxy)benzene;methyl 3-ethylbenzoate;methyl 4-ethylbenzoate;bis(1,4-xylene)?

The IUPAC name of 1-chloro-2-ethylbenzene;1-chloro-3-ethylbenzene;1-chloro-4-ethylbenzene;2-ethylaniline;3-ethylaniline;2-ethylbenzonitrile;ethyl 4-ethylbenzoate;1-ethyl-4-fluoro-2-(trifluoromethyl)benzene;1-ethyl-3-isocyanobenzene;1-ethyl-4-isocyanobenzene;bis(1-ethyl-3-methylbenzene);1-ethyl-4-methylbenzene;1-ethyl-2-nitrobenzene;1-ethyl-3-nitrobenzene;1-ethyl-4-nitrobenzene;2-ethylpyridine;3-ethylpyridine;1-ethyl-2-(trifluoromethoxy)benzene;methyl 3-ethylbenzoate;methyl 4-ethylbenzoate;bis(1,4-xylene) (CID 158292365) is 1-chloro-2-ethylbenzene;1-chloro-3-ethylbenzene;1-chloro-4-ethylbenzene;2-ethylaniline;3-ethylaniline;2-ethylbenzonitrile;ethyl 4-ethylbenzoate;1-ethyl-4-fluoro-2-(trifluoromethyl)benzene;1-ethyl-3-isocyanobenzene;1-ethyl-4-isocyanobenzene;bis(1-ethyl-3-methylbenzene);1-ethyl-4-methylbenzene;1-ethyl-2-nitrobenzene;1-ethyl-3-nitrobenzene;1-ethyl-4-nitrobenzene;2-ethylpyridine;3-ethylpyridine;1-ethyl-2-(trifluoromethoxy)benzene;methyl 3-ethylbenzoate;methyl 4-ethylbenzoate;bis(1,4-xylene).

What is the SMILES notation for 1-chloro-2-ethylbenzene;1-chloro-3-ethylbenzene;1-chloro-4-ethylbenzene;2-ethylaniline;3-ethylaniline;2-ethylbenzonitrile;ethyl 4-ethylbenzoate;1-ethyl-4-fluoro-2-(trifluoromethyl)benzene;1-ethyl-3-isocyanobenzene;1-ethyl-4-isocyanobenzene;bis(1-ethyl-3-methylbenzene);1-ethyl-4-methylbenzene;1-ethyl-2-nitrobenzene;1-ethyl-3-nitrobenzene;1-ethyl-4-nitrobenzene;2-ethylpyridine;3-ethylpyridine;1-ethyl-2-(trifluoromethoxy)benzene;methyl 3-ethylbenzoate;methyl 4-ethylbenzoate;bis(1,4-xylene)?

The canonical SMILES for 1-chloro-2-ethylbenzene;1-chloro-3-ethylbenzene;1-chloro-4-ethylbenzene;2-ethylaniline;3-ethylaniline;2-ethylbenzonitrile;ethyl 4-ethylbenzoate;1-ethyl-4-fluoro-2-(trifluoromethyl)benzene;1-ethyl-3-isocyanobenzene;1-ethyl-4-isocyanobenzene;bis(1-ethyl-3-methylbenzene);1-ethyl-4-methylbenzene;1-ethyl-2-nitrobenzene;1-ethyl-3-nitrobenzene;1-ethyl-4-nitrobenzene;2-ethylpyridine;3-ethylpyridine;1-ethyl-2-(trifluoromethoxy)benzene;methyl 3-ethylbenzoate;methyl 4-ethylbenzoate;bis(1,4-xylene) is CCOC(=O)c1ccc(CC)cc1.CCc1ccc(C(=O)OC)cc1.CCc1ccc(C)cc1.CCc1ccc(Cl)cc1.CCc1ccc(F)cc1C(F)(F)F.CCc1ccc([N+](=O)[O-])cc1.CCc1cccc(C(=O)OC)c1.CCc1cccc(C)c1.CCc1cccc(C)c1.CCc1cccc(Cl)c1.CCc1cccc(N)c1.CCc1cccc([N+](=O)[O-])c1.CCc1ccccc1C#N.CCc1ccccc1Cl.CCc1ccccc1N.CCc1ccccc1OC(F)(F)F.CCc1ccccc1[N+](=O)[O-].CCc1ccccn1.CCc1cccnc1.Cc1ccc(C)cc1.Cc1ccc(C)cc1.[C-]#[N+]c1ccc(CC)cc1.[C-]#[N+]c1cccc(CC)c1.

What is the InChIKey of 1-chloro-2-ethylbenzene;1-chloro-3-ethylbenzene;1-chloro-4-ethylbenzene;2-ethylaniline;3-ethylaniline;2-ethylbenzonitrile;ethyl 4-ethylbenzoate;1-ethyl-4-fluoro-2-(trifluoromethyl)benzene;1-ethyl-3-isocyanobenzene;1-ethyl-4-isocyanobenzene;bis(1-ethyl-3-methylbenzene);1-ethyl-4-methylbenzene;1-ethyl-2-nitrobenzene;1-ethyl-3-nitrobenzene;1-ethyl-4-nitrobenzene;2-ethylpyridine;3-ethylpyridine;1-ethyl-2-(trifluoromethoxy)benzene;methyl 3-ethylbenzoate;methyl 4-ethylbenzoate;bis(1,4-xylene)?

The InChIKey is GLMXJJYKCOOBNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2.2C10H12O2.C9H8F4.C9H9F3O.3C9H9N.3C9H12.3C8H9Cl.3C8H9NO2.2C8H11N.2C8H10.2C7H9N/c1-3-9-5-7-10(8-6-9)11(12)13-4-2;1-3-8-4-6-9(7-5-8)10(11)12-2;1-3-8-5-4-6-9(7-8)10(11)12-2;1-2-6-3-4-7(10)5-8(6)9(11,12)13;1-2-7-5-3-4-6-8(7)13-9(10,11)12;1-3-8-4-6-9(10-2)7-5-8;1-3-8-5-4-6-9(7-8)10-2;1-2-8-5-3-4-6-9(8)7-10;1-3-9-6-4-8(2)5-7-9;2*1-3-9-6-4-5-8(2)7-9;1-2-7-3-5-8(9)6-4-7;1-2-7-4-3-5-8(9)6-7;1-2-7-5-3-4-6-8(7)9;1-2-7-3-5-8(6-4-7)9(10)11;1-2-7-4-3-5-8(6-7)9(10)11;1-2-7-5-3-4-6-8(7)9(10)11;1-2-7-4-3-5-8(9)6-7;1-2-7-5-3-4-6-8(7)9;2*1-7-3-5-8(2)6-4-7;1-2-7-4-3-5-8-6-7;1-2-7-5-3-4-6-8-7/h5-8H,3-4H2,1-2H3;2*4-7H,3H2,1-2H3;3-5H,2H2,1H3;3-6H,2H2,1H3;2*4-7H,3H2,1H3;3-6H,2H2,1H3;3*4-7H,3H2,1-2H3;3*3-6H,2H2,1H3;3*3-6H,2H2,1H3;2*3-6H,2,9H2,1H3;2*3-6H,1-2H3;2*3-6H,2H2,1H3.

What are the key properties of 1-chloro-2-ethylbenzene;1-chloro-3-ethylbenzene;1-chloro-4-ethylbenzene;2-ethylaniline;3-ethylaniline;2-ethylbenzonitrile;ethyl 4-ethylbenzoate;1-ethyl-4-fluoro-2-(trifluoromethyl)benzene;1-ethyl-3-isocyanobenzene;1-ethyl-4-isocyanobenzene;bis(1-ethyl-3-methylbenzene);1-ethyl-4-methylbenzene;1-ethyl-2-nitrobenzene;1-ethyl-3-nitrobenzene;1-ethyl-4-nitrobenzene;2-ethylpyridine;3-ethylpyridine;1-ethyl-2-(trifluoromethoxy)benzene;methyl 3-ethylbenzoate;methyl 4-ethylbenzoate;bis(1,4-xylene)?

1-chloro-2-ethylbenzene;1-chloro-3-ethylbenzene;1-chloro-4-ethylbenzene;2-ethylaniline;3-ethylaniline;2-ethylbenzonitrile;ethyl 4-ethylbenzoate;1-ethyl-4-fluoro-2-(trifluoromethyl)benzene;1-ethyl-3-isocyanobenzene;1-ethyl-4-isocyanobenzene;bis(1-ethyl-3-methylbenzene);1-ethyl-4-methylbenzene;1-ethyl-2-nitrobenzene;1-ethyl-3-nitrobenzene;1-ethyl-4-nitrobenzene;2-ethylpyridine;3-ethylpyridine;1-ethyl-2-(trifluoromethoxy)benzene;methyl 3-ethylbenzoate;methyl 4-ethylbenzoate;bis(1,4-xylene) has a molecular weight of 3187.42 g/mol, XLogP of 55.18, 29 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1-chloro-2-ethylbenzene;1-chloro-3-ethylbenzene;1-chloro-4-ethylbenzene;2-ethylaniline;3-ethylaniline;2-ethylbenzonitrile;ethyl 4-ethylbenzoate;1-ethyl-4-fluoro-2-(trifluoromethyl)benzene;1-ethyl-3-isocyanobenzene;1-ethyl-4-isocyanobenzene;bis(1-ethyl-3-methylbenzene);1-ethyl-4-methylbenzene;1-ethyl-2-nitrobenzene;1-ethyl-3-nitrobenzene;1-ethyl-4-nitrobenzene;2-ethylpyridine;3-ethylpyridine;1-ethyl-2-(trifluoromethoxy)benzene;methyl 3-ethylbenzoate;methyl 4-ethylbenzoate;bis(1,4-xylene) is sourced from PubChem (CID 158292365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).