2-amino-6-methylphenol;2-chloro-7-(trifluoromethyl)-1,3-benzoxazole;4-(2-hydroxyethoxy)-1-[1-methyl-2-[[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]butan-1-one;2-methyl-6-nitrophenol;2-methylphenol;1-methyl-2-[[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid;1-[1-methyl-2-[[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]ethanone;7-(trifluoromethyl)-3H-1,3-benzoxazole-2-thione

C94H76ClF15N16O16S — CID 159535376

About 2-amino-6-methylphenol;2-chloro-7-(trifluoromethyl)-1,3-benzoxazole;4-(2-hydroxyethoxy)-1-[1-methyl-2-[[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]butan-1-one;2-methyl-6-nitrophenol;2-methylphenol;1-methyl-2-[[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid;1-[1-methyl-2-[[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]ethanone;7-(trifluoromethyl)-3H-1,3-benzoxazole-2-thione

2-amino-6-methylphenol;2-chloro-7-(trifluoromethyl)-1,3-benzoxazole;4-(2-hydroxyethoxy)-1-[1-methyl-2-[[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]butan-1-one;2-methyl-6-nitrophenol;2-methylphenol;1-methyl-2-[[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid;1-[1-methyl-2-[[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]ethanone;7-(trifluoromethyl)-3H-1,3-benzoxazole-2-thione (PubChem CID 159535376) has the molecular formula C94H76ClF15N16O16S and a molecular weight of 2038.23 g/mol. Its IUPAC name is 2-amino-6-methylphenol;2-chloro-7-(trifluoromethyl)-1,3-benzoxazole;4-(2-hydroxyethoxy)-1-[1-methyl-2-[[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]butan-1-one;2-methyl-6-nitrophenol;2-methylphenol;1-methyl-2-[[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid;1-[1-methyl-2-[[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]ethanone;7-(trifluoromethyl)-3H-1,3-benzoxazole-2-thione.

Molecular Properties

• Compound Name: 2-amino-6-methylphenol;2-chloro-7-(trifluoromethyl)-1,3-benzoxazole;4-(2-hydroxyethoxy)-1-[1-methyl-2-[[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]butan-1-one;2-methyl-6-nitrophenol;2-methylphenol;1-methyl-2-[[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid;1-[1-methyl-2-[[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]ethanone;7-(trifluoromethyl)-3H-1,3-benzoxazole-2-thione
• PubChem CID: 159535376
• Molecular Formula: C94H76ClF15N16O16S
• Molecular Weight: 2038.23 g/mol
• Exact Mass: 2036.48
• IUPAC Name: 2-amino-6-methylphenol;2-chloro-7-(trifluoromethyl)-1,3-benzoxazole;4-(2-hydroxyethoxy)-1-[1-methyl-2-[[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]butan-1-one;2-methyl-6-nitrophenol;2-methylphenol;1-methyl-2-[[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid;1-[1-methyl-2-[[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]ethanone;7-(trifluoromethyl)-3H-1,3-benzoxazole-2-thione
• SMILES: CC(=O)c1ccc2c(c1)nc(Nc1nc3cccc(C(F)(F)F)c3o1)n2C.Cc1cccc(N)c1O.Cc1cccc([N+](=O)[O-])c1O.Cc1ccccc1O.Cn1c(Nc2nc3cccc(C(F)(F)F)c3o2)nc2cc(C(=O)CCCOCCO)ccc21.Cn1c(Nc2nc3cccc(C(F)(F)F)c3o2)nc2cc(C(=O)O)ccc21.FC(F)(F)c1cccc2[nH]c(=S)oc12.FC(F)(F)c1cccc2nc(Cl)oc12
• InChI: InChI=1S/C22H21F3N4O4.C18H13F3N4O2.C17H11F3N4O3.C8H3ClF3NO.C8H4F3NOS.C7H7NO3.C7H9NO.C7H8O/c1-29-17-8-7-13(18(31)6-3-10-32-11-9-30)12-16(17)26-20(29)28-21-27-15-5-2-4-14(19(15)33-21)22(23,24)25;1-9(26)10-6-7-14-13(8-10)22-16(25(14)2)24-17-23-12-5-3-4-11(15(12)27-17)18(19,20)21;1-24-12-6-5-8(14(25)26)7-11(12)21-15(24)23-16-22-10-4-2-3-9(13(10)27-16)17(18,19)20;9-7-13-5-3-1-2-4(6(5)14-7)8(10,11)12;9-8(10,11)4-2-1-3-5-6(4)13-7(14)12-5;1-5-3-2-4-6(7(5)9)8(10)11;1-5-3-2-4-6(8)7(5)9;1-6-4-2-3-5-7(6)8/h2,4-5,7-8,12,30H,3,6,9-11H2,1H3,(H,26,27,28);3-8H,1-2H3,(H,22,23,24);2-7H,1H3,(H,25,26)(H,21,22,23);1-3H;1-3H,(H,12,14);2-4,9H,1H3;2-4,9H,8H2,1H3;2-5,8H,1H3
• InChIKey: MDNCWDDBLURPTF-UHFFFAOYSA-N
• XLogP: 24.90
• TPSA: 453.35 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 30
• Rotatable Bonds: 16
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2038.23
LogP ≤ 5	24.90
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-methylphenol;2-chloro-7-(trifluoromethyl)-1,3-benzoxazole;4-(2-hydroxyethoxy)-1-[1-methyl-2-[[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]butan-1-one;2-methyl-6-nitrophenol;2-methylphenol;1-methyl-2-[[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid;1-[1-methyl-2-[[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]ethanone;7-(trifluoromethyl)-3H-1,3-benzoxazole-2-thione?

The IUPAC name of 2-amino-6-methylphenol;2-chloro-7-(trifluoromethyl)-1,3-benzoxazole;4-(2-hydroxyethoxy)-1-[1-methyl-2-[[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]butan-1-one;2-methyl-6-nitrophenol;2-methylphenol;1-methyl-2-[[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid;1-[1-methyl-2-[[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]ethanone;7-(trifluoromethyl)-3H-1,3-benzoxazole-2-thione (CID 159535376) is 2-amino-6-methylphenol;2-chloro-7-(trifluoromethyl)-1,3-benzoxazole;4-(2-hydroxyethoxy)-1-[1-methyl-2-[[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]butan-1-one;2-methyl-6-nitrophenol;2-methylphenol;1-methyl-2-[[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid;1-[1-methyl-2-[[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]ethanone;7-(trifluoromethyl)-3H-1,3-benzoxazole-2-thione.

What is the SMILES notation for 2-amino-6-methylphenol;2-chloro-7-(trifluoromethyl)-1,3-benzoxazole;4-(2-hydroxyethoxy)-1-[1-methyl-2-[[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]butan-1-one;2-methyl-6-nitrophenol;2-methylphenol;1-methyl-2-[[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid;1-[1-methyl-2-[[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]ethanone;7-(trifluoromethyl)-3H-1,3-benzoxazole-2-thione?

The canonical SMILES for 2-amino-6-methylphenol;2-chloro-7-(trifluoromethyl)-1,3-benzoxazole;4-(2-hydroxyethoxy)-1-[1-methyl-2-[[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]butan-1-one;2-methyl-6-nitrophenol;2-methylphenol;1-methyl-2-[[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid;1-[1-methyl-2-[[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]ethanone;7-(trifluoromethyl)-3H-1,3-benzoxazole-2-thione is CC(=O)c1ccc2c(c1)nc(Nc1nc3cccc(C(F)(F)F)c3o1)n2C.Cc1cccc(N)c1O.Cc1cccc([N+](=O)[O-])c1O.Cc1ccccc1O.Cn1c(Nc2nc3cccc(C(F)(F)F)c3o2)nc2cc(C(=O)CCCOCCO)ccc21.Cn1c(Nc2nc3cccc(C(F)(F)F)c3o2)nc2cc(C(=O)O)ccc21.FC(F)(F)c1cccc2[nH]c(=S)oc12.FC(F)(F)c1cccc2nc(Cl)oc12.

What is the InChIKey of 2-amino-6-methylphenol;2-chloro-7-(trifluoromethyl)-1,3-benzoxazole;4-(2-hydroxyethoxy)-1-[1-methyl-2-[[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]butan-1-one;2-methyl-6-nitrophenol;2-methylphenol;1-methyl-2-[[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid;1-[1-methyl-2-[[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]ethanone;7-(trifluoromethyl)-3H-1,3-benzoxazole-2-thione?

The InChIKey is MDNCWDDBLURPTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O4.C18H13F3N4O2.C17H11F3N4O3.C8H3ClF3NO.C8H4F3NOS.C7H7NO3.C7H9NO.C7H8O/c1-29-17-8-7-13(18(31)6-3-10-32-11-9-30)12-16(17)26-20(29)28-21-27-15-5-2-4-14(19(15)33-21)22(23,24)25;1-9(26)10-6-7-14-13(8-10)22-16(25(14)2)24-17-23-12-5-3-4-11(15(12)27-17)18(19,20)21;1-24-12-6-5-8(14(25)26)7-11(12)21-15(24)23-16-22-10-4-2-3-9(13(10)27-16)17(18,19)20;9-7-13-5-3-1-2-4(6(5)14-7)8(10,11)12;9-8(10,11)4-2-1-3-5-6(4)13-7(14)12-5;1-5-3-2-4-6(7(5)9)8(10)11;1-5-3-2-4-6(8)7(5)9;1-6-4-2-3-5-7(6)8/h2,4-5,7-8,12,30H,3,6,9-11H2,1H3,(H,26,27,28);3-8H,1-2H3,(H,22,23,24);2-7H,1H3,(H,25,26)(H,21,22,23);1-3H;1-3H,(H,12,14);2-4,9H,1H3;2-4,9H,8H2,1H3;2-5,8H,1H3.

What are the key properties of 2-amino-6-methylphenol;2-chloro-7-(trifluoromethyl)-1,3-benzoxazole;4-(2-hydroxyethoxy)-1-[1-methyl-2-[[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]butan-1-one;2-methyl-6-nitrophenol;2-methylphenol;1-methyl-2-[[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid;1-[1-methyl-2-[[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]ethanone;7-(trifluoromethyl)-3H-1,3-benzoxazole-2-thione?

2-amino-6-methylphenol;2-chloro-7-(trifluoromethyl)-1,3-benzoxazole;4-(2-hydroxyethoxy)-1-[1-methyl-2-[[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]butan-1-one;2-methyl-6-nitrophenol;2-methylphenol;1-methyl-2-[[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid;1-[1-methyl-2-[[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]ethanone;7-(trifluoromethyl)-3H-1,3-benzoxazole-2-thione has a molecular weight of 2038.23 g/mol, XLogP of 24.90, 16 rotatable bonds, 10 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-6-methylphenol;2-chloro-7-(trifluoromethyl)-1,3-benzoxazole;4-(2-hydroxyethoxy)-1-[1-methyl-2-[[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]butan-1-one;2-methyl-6-nitrophenol;2-methylphenol;1-methyl-2-[[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid;1-[1-methyl-2-[[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]ethanone;7-(trifluoromethyl)-3H-1,3-benzoxazole-2-thione is sourced from PubChem (CID 159535376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).