C199H236Cl3F7N10O12 — CID 161547153
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;1-ethyl-4-(1-methoxyethenyl)benzene;bis(1-ethyl-3-methylbenzene);bis(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;1,4-xylene (PubChem CID 161547153) has the molecular formula C199H236Cl3F7N10O12 and a molecular weight of 3199.00 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;1-ethyl-4-(1-methoxyethenyl)benzene;bis(1-ethyl-3-methylbenzene);bis(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;1,4-xylene.
| 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;1-ethyl-4-(1-methoxyethenyl)benzene;bis(1-ethyl-3-methylbenzene);bis(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;1,4-xylene |
|---|---|
| PubChem CID | 161547153 |
| Molecular Formula | C199H236Cl3F7N10O12 |
| Molecular Weight | 3199.00 g/mol |
| Exact Mass | 3197.72 |
| 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;1-ethyl-4-(1-methoxyethenyl)benzene;bis(1-ethyl-3-methylbenzene);bis(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;1,4-xylene |
| SMILES | CCC1=CC=C(C=C1)C.CCC1=CC=C(C=C1)C.CCC1=CC=C(C=C1)C(=C)OC.CCC1=CC=C(C=C1)C(=O)OCC.CCC1=CC=C(C=C1)[N+]#[C-].CCC1=CC=C(C=C1)[N+](=O)[O-].CCC1=CC=C(C=C1)Cl.CCC1=CC(=CC=C1)C(=O)OC.CCC1=CC(=CC=C1)N.CCC1=CC(=CC=C1)[N+]#[C-].CCC1=CC(=CC=C1)[N+](=O)[O-].CCC1=CC(=CC=C1)Cl.CCC1=CN=CC=C1.CCC1=C(C=C(C=C1)F)C(F)(F)F.CCC1=CC=CC(=C1)C.CCC1=CC=CC(=C1)C.CCC1=CC=CC=C1C#N.CCC1=CC=CC=C1N.CCC1=CC=CC=C1[N+](=O)[O-].CCC1=CC=CC=C1OC(F)(F)F.CCC1=CC=CC=C1Cl.CCC1=CC=CC=N1.CC1=CC=C(C=C1)C |
| InChI | InChI=1S/C11H14O2.C11H14O.C10H12O2.C9H8F4.C9H9F3O.3C9H9N.4C9H12.3C8H9Cl.3C8H9NO2.2C8H11N.C8H10.2C7H9N/c1-3-9-5-7-10(8-6-9)11(12)13-4-2;1-4-10-5-7-11(8-6-10)9(2)12-3;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;2*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;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;5-8H,2,4H2,1,3H3;4-7H,3H2,1-2H3;3-5H,2H2,1H3;3-6H,2H2,1H3;2*4-7H,3H2,1H3;3-6H,2H2,1H3;4*4-7H,3H2,1-2H3;3*3-6H,2H2,1H3;3*3-6H,2H2,1H3;2*3-6H,2,9H2,1H3;3-6H,1-2H3;2*3-6H,2H2,1H3 |
| InChIKey | WMQONTLSVDIQGS-UHFFFAOYSA-N |
| XLogP | — |
| TPSA | 319.00 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 26 |
| Rotatable Bonds | 30 |
| Heavy Atoms | 231 |
| Complexity | 2320 |
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3199.00 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 26 |
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', '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'} |
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