2-amino-4-(trifluoromethyl)phenol;1-chloro-2-nitro-4-(trifluoromethyl)benzene;2-chloro-5-(trifluoromethyl)-1,3-benzoxazole;ethyl 2-amino-1-methylbenzimidazole-5-carboxylate;ethyl 1-methyl-2-[[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylate;N-[2-(2-hydroxyethoxy)ethyl]-1-methyl-2-[[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide;1-methyl-2-[[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid;2-nitro-4-(trifluoromethyl)phenol;5-(trifluoromethyl)-3H-1,3-benzoxazole-2-thione

C105H79Cl2F24N21O20S — CID 159569946

About 2-amino-4-(trifluoromethyl)phenol;1-chloro-2-nitro-4-(trifluoromethyl)benzene;2-chloro-5-(trifluoromethyl)-1,3-benzoxazole;ethyl 2-amino-1-methylbenzimidazole-5-carboxylate;ethyl 1-methyl-2-[[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylate;N-[2-(2-hydroxyethoxy)ethyl]-1-methyl-2-[[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide;1-methyl-2-[[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid;2-nitro-4-(trifluoromethyl)phenol;5-(trifluoromethyl)-3H-1,3-benzoxazole-2-thione

2-amino-4-(trifluoromethyl)phenol;1-chloro-2-nitro-4-(trifluoromethyl)benzene;2-chloro-5-(trifluoromethyl)-1,3-benzoxazole;ethyl 2-amino-1-methylbenzimidazole-5-carboxylate;ethyl 1-methyl-2-[[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylate;N-[2-(2-hydroxyethoxy)ethyl]-1-methyl-2-[[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide;1-methyl-2-[[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid;2-nitro-4-(trifluoromethyl)phenol;5-(trifluoromethyl)-3H-1,3-benzoxazole-2-thione (PubChem CID 159569946) has the molecular formula C105H79Cl2F24N21O20S and a molecular weight of 2513.84 g/mol. Its IUPAC name is 2-amino-4-(trifluoromethyl)phenol;1-chloro-2-nitro-4-(trifluoromethyl)benzene;2-chloro-5-(trifluoromethyl)-1,3-benzoxazole;ethyl 2-amino-1-methylbenzimidazole-5-carboxylate;ethyl 1-methyl-2-[[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylate;N-[2-(2-hydroxyethoxy)ethyl]-1-methyl-2-[[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide;1-methyl-2-[[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid;2-nitro-4-(trifluoromethyl)phenol;5-(trifluoromethyl)-3H-1,3-benzoxazole-2-thione.

Molecular Properties

• Compound Name: 2-amino-4-(trifluoromethyl)phenol;1-chloro-2-nitro-4-(trifluoromethyl)benzene;2-chloro-5-(trifluoromethyl)-1,3-benzoxazole;ethyl 2-amino-1-methylbenzimidazole-5-carboxylate;ethyl 1-methyl-2-[[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylate;N-[2-(2-hydroxyethoxy)ethyl]-1-methyl-2-[[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide;1-methyl-2-[[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid;2-nitro-4-(trifluoromethyl)phenol;5-(trifluoromethyl)-3H-1,3-benzoxazole-2-thione
• PubChem CID: 159569946
• Molecular Formula: C105H79Cl2F24N21O20S
• Molecular Weight: 2513.84 g/mol
• Exact Mass: 2511.45
• IUPAC Name: 2-amino-4-(trifluoromethyl)phenol;1-chloro-2-nitro-4-(trifluoromethyl)benzene;2-chloro-5-(trifluoromethyl)-1,3-benzoxazole;ethyl 2-amino-1-methylbenzimidazole-5-carboxylate;ethyl 1-methyl-2-[[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylate;N-[2-(2-hydroxyethoxy)ethyl]-1-methyl-2-[[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide;1-methyl-2-[[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid;2-nitro-4-(trifluoromethyl)phenol;5-(trifluoromethyl)-3H-1,3-benzoxazole-2-thione
• SMILES: CCOC(=O)c1ccc2c(c1)nc(N)n2C.CCOC(=O)c1ccc2c(c1)nc(Nc1nc3cc(C(F)(F)F)ccc3o1)n2C.Cn1c(Nc2nc3cc(C(F)(F)F)ccc3o2)nc2cc(C(=O)NCCOCCO)ccc21.Cn1c(Nc2nc3cc(C(F)(F)F)ccc3o2)nc2cc(C(=O)O)ccc21.FC(F)(F)c1ccc2oc(=S)[nH]c2c1.FC(F)(F)c1ccc2oc(Cl)nc2c1.Nc1cc(C(F)(F)F)ccc1O.O=[N+]([O-])c1cc(C(F)(F)F)ccc1Cl.O=[N+]([O-])c1cc(C(F)(F)F)ccc1O
• InChI: InChI=1S/C21H20F3N5O4.C19H15F3N4O3.C17H11F3N4O3.C11H13N3O2.C8H3ClF3NO.C8H4F3NOS.C7H3ClF3NO2.C7H4F3NO3.C7H6F3NO/c1-29-16-4-2-12(18(31)25-6-8-32-9-7-30)10-14(16)26-19(29)28-20-27-15-11-13(21(22,23)24)3-5-17(15)33-20;1-3-28-16(27)10-4-6-14-12(8-10)23-17(26(14)2)25-18-24-13-9-11(19(20,21)22)5-7-15(13)29-18;1-24-12-4-2-8(14(25)26)6-10(12)21-15(24)23-16-22-11-7-9(17(18,19)20)3-5-13(11)27-16;1-3-16-10(15)7-4-5-9-8(6-7)13-11(12)14(9)2;9-7-13-5-3-4(8(10,11)12)1-2-6(5)14-7;9-8(10,11)4-1-2-6-5(3-4)12-7(14)13-6;8-5-2-1-4(7(9,10)11)3-6(5)12(13)14;8-7(9,10)4-1-2-6(12)5(3-4)11(13)14;8-7(9,10)4-1-2-6(12)5(11)3-4/h2-5,10-11,30H,6-9H2,1H3,(H,25,31)(H,26,27,28);4-9H,3H2,1-2H3,(H,23,24,25);2-7H,1H3,(H,25,26)(H,21,22,23);4-6H,3H2,1-2H3,(H2,12,13);1-3H;1-3H,(H,12,14);1-3H;1-3,12H;1-3,12H,11H2
• InChIKey: MHRMSGPYHFEFPU-UHFFFAOYSA-N
• XLogP: 27.97
• TPSA: 567.66 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 37
• Rotatable Bonds: 19
• Heavy Atoms: 173
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2513.84
LogP ≤ 5	27.97
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	37

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-4-(trifluoromethyl)phenol;1-chloro-2-nitro-4-(trifluoromethyl)benzene;2-chloro-5-(trifluoromethyl)-1,3-benzoxazole;ethyl 2-amino-1-methylbenzimidazole-5-carboxylate;ethyl 1-methyl-2-[[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylate;N-[2-(2-hydroxyethoxy)ethyl]-1-methyl-2-[[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide;1-methyl-2-[[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid;2-nitro-4-(trifluoromethyl)phenol;5-(trifluoromethyl)-3H-1,3-benzoxazole-2-thione?

The IUPAC name of 2-amino-4-(trifluoromethyl)phenol;1-chloro-2-nitro-4-(trifluoromethyl)benzene;2-chloro-5-(trifluoromethyl)-1,3-benzoxazole;ethyl 2-amino-1-methylbenzimidazole-5-carboxylate;ethyl 1-methyl-2-[[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylate;N-[2-(2-hydroxyethoxy)ethyl]-1-methyl-2-[[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide;1-methyl-2-[[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid;2-nitro-4-(trifluoromethyl)phenol;5-(trifluoromethyl)-3H-1,3-benzoxazole-2-thione (CID 159569946) is 2-amino-4-(trifluoromethyl)phenol;1-chloro-2-nitro-4-(trifluoromethyl)benzene;2-chloro-5-(trifluoromethyl)-1,3-benzoxazole;ethyl 2-amino-1-methylbenzimidazole-5-carboxylate;ethyl 1-methyl-2-[[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylate;N-[2-(2-hydroxyethoxy)ethyl]-1-methyl-2-[[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide;1-methyl-2-[[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid;2-nitro-4-(trifluoromethyl)phenol;5-(trifluoromethyl)-3H-1,3-benzoxazole-2-thione.

What is the SMILES notation for 2-amino-4-(trifluoromethyl)phenol;1-chloro-2-nitro-4-(trifluoromethyl)benzene;2-chloro-5-(trifluoromethyl)-1,3-benzoxazole;ethyl 2-amino-1-methylbenzimidazole-5-carboxylate;ethyl 1-methyl-2-[[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylate;N-[2-(2-hydroxyethoxy)ethyl]-1-methyl-2-[[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide;1-methyl-2-[[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid;2-nitro-4-(trifluoromethyl)phenol;5-(trifluoromethyl)-3H-1,3-benzoxazole-2-thione?

The canonical SMILES for 2-amino-4-(trifluoromethyl)phenol;1-chloro-2-nitro-4-(trifluoromethyl)benzene;2-chloro-5-(trifluoromethyl)-1,3-benzoxazole;ethyl 2-amino-1-methylbenzimidazole-5-carboxylate;ethyl 1-methyl-2-[[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylate;N-[2-(2-hydroxyethoxy)ethyl]-1-methyl-2-[[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide;1-methyl-2-[[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid;2-nitro-4-(trifluoromethyl)phenol;5-(trifluoromethyl)-3H-1,3-benzoxazole-2-thione is CCOC(=O)c1ccc2c(c1)nc(N)n2C.CCOC(=O)c1ccc2c(c1)nc(Nc1nc3cc(C(F)(F)F)ccc3o1)n2C.Cn1c(Nc2nc3cc(C(F)(F)F)ccc3o2)nc2cc(C(=O)NCCOCCO)ccc21.Cn1c(Nc2nc3cc(C(F)(F)F)ccc3o2)nc2cc(C(=O)O)ccc21.FC(F)(F)c1ccc2oc(=S)[nH]c2c1.FC(F)(F)c1ccc2oc(Cl)nc2c1.Nc1cc(C(F)(F)F)ccc1O.O=[N+]([O-])c1cc(C(F)(F)F)ccc1Cl.O=[N+]([O-])c1cc(C(F)(F)F)ccc1O.

What is the InChIKey of 2-amino-4-(trifluoromethyl)phenol;1-chloro-2-nitro-4-(trifluoromethyl)benzene;2-chloro-5-(trifluoromethyl)-1,3-benzoxazole;ethyl 2-amino-1-methylbenzimidazole-5-carboxylate;ethyl 1-methyl-2-[[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylate;N-[2-(2-hydroxyethoxy)ethyl]-1-methyl-2-[[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide;1-methyl-2-[[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid;2-nitro-4-(trifluoromethyl)phenol;5-(trifluoromethyl)-3H-1,3-benzoxazole-2-thione?

The InChIKey is MHRMSGPYHFEFPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N5O4.C19H15F3N4O3.C17H11F3N4O3.C11H13N3O2.C8H3ClF3NO.C8H4F3NOS.C7H3ClF3NO2.C7H4F3NO3.C7H6F3NO/c1-29-16-4-2-12(18(31)25-6-8-32-9-7-30)10-14(16)26-19(29)28-20-27-15-11-13(21(22,23)24)3-5-17(15)33-20;1-3-28-16(27)10-4-6-14-12(8-10)23-17(26(14)2)25-18-24-13-9-11(19(20,21)22)5-7-15(13)29-18;1-24-12-4-2-8(14(25)26)6-10(12)21-15(24)23-16-22-11-7-9(17(18,19)20)3-5-13(11)27-16;1-3-16-10(15)7-4-5-9-8(6-7)13-11(12)14(9)2;9-7-13-5-3-4(8(10,11)12)1-2-6(5)14-7;9-8(10,11)4-1-2-6-5(3-4)12-7(14)13-6;8-5-2-1-4(7(9,10)11)3-6(5)12(13)14;8-7(9,10)4-1-2-6(12)5(3-4)11(13)14;8-7(9,10)4-1-2-6(12)5(11)3-4/h2-5,10-11,30H,6-9H2,1H3,(H,25,31)(H,26,27,28);4-9H,3H2,1-2H3,(H,23,24,25);2-7H,1H3,(H,25,26)(H,21,22,23);4-6H,3H2,1-2H3,(H2,12,13);1-3H;1-3H,(H,12,14);1-3H;1-3,12H;1-3,12H,11H2.

What are the key properties of 2-amino-4-(trifluoromethyl)phenol;1-chloro-2-nitro-4-(trifluoromethyl)benzene;2-chloro-5-(trifluoromethyl)-1,3-benzoxazole;ethyl 2-amino-1-methylbenzimidazole-5-carboxylate;ethyl 1-methyl-2-[[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylate;N-[2-(2-hydroxyethoxy)ethyl]-1-methyl-2-[[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide;1-methyl-2-[[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid;2-nitro-4-(trifluoromethyl)phenol;5-(trifluoromethyl)-3H-1,3-benzoxazole-2-thione?

2-amino-4-(trifluoromethyl)phenol;1-chloro-2-nitro-4-(trifluoromethyl)benzene;2-chloro-5-(trifluoromethyl)-1,3-benzoxazole;ethyl 2-amino-1-methylbenzimidazole-5-carboxylate;ethyl 1-methyl-2-[[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylate;N-[2-(2-hydroxyethoxy)ethyl]-1-methyl-2-[[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide;1-methyl-2-[[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid;2-nitro-4-(trifluoromethyl)phenol;5-(trifluoromethyl)-3H-1,3-benzoxazole-2-thione has a molecular weight of 2513.84 g/mol, XLogP of 27.97, 19 rotatable bonds, 11 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-(trifluoromethyl)phenol;1-chloro-2-nitro-4-(trifluoromethyl)benzene;2-chloro-5-(trifluoromethyl)-1,3-benzoxazole;ethyl 2-amino-1-methylbenzimidazole-5-carboxylate;ethyl 1-methyl-2-[[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylate;N-[2-(2-hydroxyethoxy)ethyl]-1-methyl-2-[[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide;1-methyl-2-[[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid;2-nitro-4-(trifluoromethyl)phenol;5-(trifluoromethyl)-3H-1,3-benzoxazole-2-thione is sourced from PubChem (CID 159569946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).