2-amino-5-methylphenol;bis(carbon dioxide);2-chloro-6-methyl-1,3-benzoxazole;5-ethyl-1-methylbenzimidazol-2-amine;N-(5-ethyl-1-methylbenzimidazol-2-yl)-6-(trifluoromethyl)-1,3-benzoxazol-2-amine;6-methyl-3H-1,3-benzoxazole-2-thione;5-methyl-2-nitrophenol;3-methylphenol;1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid

C84H76ClF6N15O15S — CID 176536707

About 2-amino-5-methylphenol;bis(carbon dioxide);2-chloro-6-methyl-1,3-benzoxazole;5-ethyl-1-methylbenzimidazol-2-amine;N-(5-ethyl-1-methylbenzimidazol-2-yl)-6-(trifluoromethyl)-1,3-benzoxazol-2-amine;6-methyl-3H-1,3-benzoxazole-2-thione;5-methyl-2-nitrophenol;3-methylphenol;1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid

2-amino-5-methylphenol;bis(carbon dioxide);2-chloro-6-methyl-1,3-benzoxazole;5-ethyl-1-methylbenzimidazol-2-amine;N-(5-ethyl-1-methylbenzimidazol-2-yl)-6-(trifluoromethyl)-1,3-benzoxazol-2-amine;6-methyl-3H-1,3-benzoxazole-2-thione;5-methyl-2-nitrophenol;3-methylphenol;1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid (PubChem CID 176536707) has the molecular formula C84H76ClF6N15O15S and a molecular weight of 1717.13 g/mol. Its IUPAC name is 2-amino-5-methylphenol;bis(carbon dioxide);2-chloro-6-methyl-1,3-benzoxazole;5-ethyl-1-methylbenzimidazol-2-amine;N-(5-ethyl-1-methylbenzimidazol-2-yl)-6-(trifluoromethyl)-1,3-benzoxazol-2-amine;6-methyl-3H-1,3-benzoxazole-2-thione;5-methyl-2-nitrophenol;3-methylphenol;1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-amino-5-methylphenol;bis(carbon dioxide);2-chloro-6-methyl-1,3-benzoxazole;5-ethyl-1-methylbenzimidazol-2-amine;N-(5-ethyl-1-methylbenzimidazol-2-yl)-6-(trifluoromethyl)-1,3-benzoxazol-2-amine;6-methyl-3H-1,3-benzoxazole-2-thione;5-methyl-2-nitrophenol;3-methylphenol;1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid
• PubChem CID: 176536707
• Molecular Formula: C84H76ClF6N15O15S
• Molecular Weight: 1717.13 g/mol
• Exact Mass: 1715.50
• IUPAC Name: 2-amino-5-methylphenol;bis(carbon dioxide);2-chloro-6-methyl-1,3-benzoxazole;5-ethyl-1-methylbenzimidazol-2-amine;N-(5-ethyl-1-methylbenzimidazol-2-yl)-6-(trifluoromethyl)-1,3-benzoxazol-2-amine;6-methyl-3H-1,3-benzoxazole-2-thione;5-methyl-2-nitrophenol;3-methylphenol;1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid
• SMILES: CCc1ccc2c(c1)nc(N)n2C.CCc1ccc2c(c1)nc(Nc1nc3ccc(C(F)(F)F)cc3o1)n2C.Cc1ccc(N)c(O)c1.Cc1ccc([N+](=O)[O-])c(O)c1.Cc1ccc2[nH]c(=S)oc2c1.Cc1ccc2nc(Cl)oc2c1.Cc1cccc(O)c1.Cn1c(Nc2nc3ccc(C(F)(F)F)cc3o2)nc2cc(C(=O)O)ccc21.O=C=O.O=C=O
• InChI: InChI=1S/C18H15F3N4O.C17H11F3N4O3.C10H13N3.C8H6ClNO.C8H7NOS.C7H7NO3.C7H9NO.C7H8O.2CO2/c1-3-10-4-7-14-13(8-10)22-16(25(14)2)24-17-23-12-6-5-11(18(19,20)21)9-15(12)26-17;1-24-12-5-2-8(14(25)26)6-11(12)21-15(24)23-16-22-10-4-3-9(17(18,19)20)7-13(10)27-16;1-3-7-4-5-9-8(6-7)12-10(11)13(9)2;1-5-2-3-6-7(4-5)11-8(9)10-6;1-5-2-3-6-7(4-5)10-8(11)9-6;1-5-2-3-6(8(10)11)7(9)4-5;1-5-2-3-6(8)7(9)4-5;1-6-3-2-4-7(8)5-6;2*2-1-3/h4-9H,3H2,1-2H3,(H,22,23,24);2-7H,1H3,(H,25,26)(H,21,22,23);4-6H,3H2,1-2H3,(H2,11,12);2-4H,1H3;2-4H,1H3,(H,9,11);2-4,9H,1H3;2-4,9H,8H2,1H3;2-5,8H,1H3
• InChIKey: LTUOQLOPTUBDLL-UHFFFAOYSA-N
• XLogP: 19.95
• TPSA: 445.99 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 28
• Rotatable Bonds: 8
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1717.13
LogP ≤ 5	19.95
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-methylphenol;bis(carbon dioxide);2-chloro-6-methyl-1,3-benzoxazole;5-ethyl-1-methylbenzimidazol-2-amine;N-(5-ethyl-1-methylbenzimidazol-2-yl)-6-(trifluoromethyl)-1,3-benzoxazol-2-amine;6-methyl-3H-1,3-benzoxazole-2-thione;5-methyl-2-nitrophenol;3-methylphenol;1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid?

The IUPAC name of 2-amino-5-methylphenol;bis(carbon dioxide);2-chloro-6-methyl-1,3-benzoxazole;5-ethyl-1-methylbenzimidazol-2-amine;N-(5-ethyl-1-methylbenzimidazol-2-yl)-6-(trifluoromethyl)-1,3-benzoxazol-2-amine;6-methyl-3H-1,3-benzoxazole-2-thione;5-methyl-2-nitrophenol;3-methylphenol;1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid (CID 176536707) is 2-amino-5-methylphenol;bis(carbon dioxide);2-chloro-6-methyl-1,3-benzoxazole;5-ethyl-1-methylbenzimidazol-2-amine;N-(5-ethyl-1-methylbenzimidazol-2-yl)-6-(trifluoromethyl)-1,3-benzoxazol-2-amine;6-methyl-3H-1,3-benzoxazole-2-thione;5-methyl-2-nitrophenol;3-methylphenol;1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-amino-5-methylphenol;bis(carbon dioxide);2-chloro-6-methyl-1,3-benzoxazole;5-ethyl-1-methylbenzimidazol-2-amine;N-(5-ethyl-1-methylbenzimidazol-2-yl)-6-(trifluoromethyl)-1,3-benzoxazol-2-amine;6-methyl-3H-1,3-benzoxazole-2-thione;5-methyl-2-nitrophenol;3-methylphenol;1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-amino-5-methylphenol;bis(carbon dioxide);2-chloro-6-methyl-1,3-benzoxazole;5-ethyl-1-methylbenzimidazol-2-amine;N-(5-ethyl-1-methylbenzimidazol-2-yl)-6-(trifluoromethyl)-1,3-benzoxazol-2-amine;6-methyl-3H-1,3-benzoxazole-2-thione;5-methyl-2-nitrophenol;3-methylphenol;1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid is CCc1ccc2c(c1)nc(N)n2C.CCc1ccc2c(c1)nc(Nc1nc3ccc(C(F)(F)F)cc3o1)n2C.Cc1ccc(N)c(O)c1.Cc1ccc([N+](=O)[O-])c(O)c1.Cc1ccc2[nH]c(=S)oc2c1.Cc1ccc2nc(Cl)oc2c1.Cc1cccc(O)c1.Cn1c(Nc2nc3ccc(C(F)(F)F)cc3o2)nc2cc(C(=O)O)ccc21.O=C=O.O=C=O.

What is the InChIKey of 2-amino-5-methylphenol;bis(carbon dioxide);2-chloro-6-methyl-1,3-benzoxazole;5-ethyl-1-methylbenzimidazol-2-amine;N-(5-ethyl-1-methylbenzimidazol-2-yl)-6-(trifluoromethyl)-1,3-benzoxazol-2-amine;6-methyl-3H-1,3-benzoxazole-2-thione;5-methyl-2-nitrophenol;3-methylphenol;1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid?

The InChIKey is LTUOQLOPTUBDLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N4O.C17H11F3N4O3.C10H13N3.C8H6ClNO.C8H7NOS.C7H7NO3.C7H9NO.C7H8O.2CO2/c1-3-10-4-7-14-13(8-10)22-16(25(14)2)24-17-23-12-6-5-11(18(19,20)21)9-15(12)26-17;1-24-12-5-2-8(14(25)26)6-11(12)21-15(24)23-16-22-10-4-3-9(17(18,19)20)7-13(10)27-16;1-3-7-4-5-9-8(6-7)12-10(11)13(9)2;1-5-2-3-6-7(4-5)11-8(9)10-6;1-5-2-3-6-7(4-5)10-8(11)9-6;1-5-2-3-6(8(10)11)7(9)4-5;1-5-2-3-6(8)7(9)4-5;1-6-3-2-4-7(8)5-6;2*2-1-3/h4-9H,3H2,1-2H3,(H,22,23,24);2-7H,1H3,(H,25,26)(H,21,22,23);4-6H,3H2,1-2H3,(H2,11,12);2-4H,1H3;2-4H,1H3,(H,9,11);2-4,9H,1H3;2-4,9H,8H2,1H3;2-5,8H,1H3;;.

What are the key properties of 2-amino-5-methylphenol;bis(carbon dioxide);2-chloro-6-methyl-1,3-benzoxazole;5-ethyl-1-methylbenzimidazol-2-amine;N-(5-ethyl-1-methylbenzimidazol-2-yl)-6-(trifluoromethyl)-1,3-benzoxazol-2-amine;6-methyl-3H-1,3-benzoxazole-2-thione;5-methyl-2-nitrophenol;3-methylphenol;1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid?

2-amino-5-methylphenol;bis(carbon dioxide);2-chloro-6-methyl-1,3-benzoxazole;5-ethyl-1-methylbenzimidazol-2-amine;N-(5-ethyl-1-methylbenzimidazol-2-yl)-6-(trifluoromethyl)-1,3-benzoxazol-2-amine;6-methyl-3H-1,3-benzoxazole-2-thione;5-methyl-2-nitrophenol;3-methylphenol;1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid has a molecular weight of 1717.13 g/mol, XLogP of 19.95, 8 rotatable bonds, 9 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-5-methylphenol;bis(carbon dioxide);2-chloro-6-methyl-1,3-benzoxazole;5-ethyl-1-methylbenzimidazol-2-amine;N-(5-ethyl-1-methylbenzimidazol-2-yl)-6-(trifluoromethyl)-1,3-benzoxazol-2-amine;6-methyl-3H-1,3-benzoxazole-2-thione;5-methyl-2-nitrophenol;3-methylphenol;1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 176536707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).