2-amino-4-fluoro-5-methylphenol;2-chloro-5-fluoro-6-methyl-1,3-benzoxazole;5-fluoro-6-methyl-3H-1,3-benzoxazole-2-thione;4-fluoro-5-methyl-2-nitrophenol;4-fluoro-3-methylphenol;2-[[5-fluoro-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]methyl]-1-methylbenzimidazole-5-carboxylic acid;1-[2-[[5-fluoro-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]methyl]-1-methylbenzimidazol-5-yl]ethanone;1-[2-[[5-fluoro-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]methyl]-1-methylbenzimidazol-5-yl]-4-hydroxybutan-1-one

C95H73ClF17N13O15S — CID 158623624

About 2-amino-4-fluoro-5-methylphenol;2-chloro-5-fluoro-6-methyl-1,3-benzoxazole;5-fluoro-6-methyl-3H-1,3-benzoxazole-2-thione;4-fluoro-5-methyl-2-nitrophenol;4-fluoro-3-methylphenol;2-[[5-fluoro-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]methyl]-1-methylbenzimidazole-5-carboxylic acid;1-[2-[[5-fluoro-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]methyl]-1-methylbenzimidazol-5-yl]ethanone;1-[2-[[5-fluoro-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]methyl]-1-methylbenzimidazol-5-yl]-4-hydroxybutan-1-one

2-amino-4-fluoro-5-methylphenol;2-chloro-5-fluoro-6-methyl-1,3-benzoxazole;5-fluoro-6-methyl-3H-1,3-benzoxazole-2-thione;4-fluoro-5-methyl-2-nitrophenol;4-fluoro-3-methylphenol;2-[[5-fluoro-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]methyl]-1-methylbenzimidazole-5-carboxylic acid;1-[2-[[5-fluoro-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]methyl]-1-methylbenzimidazol-5-yl]ethanone;1-[2-[[5-fluoro-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]methyl]-1-methylbenzimidazol-5-yl]-4-hydroxybutan-1-one (PubChem CID 158623624) has the molecular formula C95H73ClF17N13O15S and a molecular weight of 2027.19 g/mol. Its IUPAC name is 2-amino-4-fluoro-5-methylphenol;2-chloro-5-fluoro-6-methyl-1,3-benzoxazole;5-fluoro-6-methyl-3H-1,3-benzoxazole-2-thione;4-fluoro-5-methyl-2-nitrophenol;4-fluoro-3-methylphenol;2-[[5-fluoro-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]methyl]-1-methylbenzimidazole-5-carboxylic acid;1-[2-[[5-fluoro-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]methyl]-1-methylbenzimidazol-5-yl]ethanone;1-[2-[[5-fluoro-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]methyl]-1-methylbenzimidazol-5-yl]-4-hydroxybutan-1-one.

Molecular Properties

• Compound Name: 2-amino-4-fluoro-5-methylphenol;2-chloro-5-fluoro-6-methyl-1,3-benzoxazole;5-fluoro-6-methyl-3H-1,3-benzoxazole-2-thione;4-fluoro-5-methyl-2-nitrophenol;4-fluoro-3-methylphenol;2-[[5-fluoro-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]methyl]-1-methylbenzimidazole-5-carboxylic acid;1-[2-[[5-fluoro-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]methyl]-1-methylbenzimidazol-5-yl]ethanone;1-[2-[[5-fluoro-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]methyl]-1-methylbenzimidazol-5-yl]-4-hydroxybutan-1-one
• PubChem CID: 158623624
• Molecular Formula: C95H73ClF17N13O15S
• Molecular Weight: 2027.19 g/mol
• Exact Mass: 2025.45
• IUPAC Name: 2-amino-4-fluoro-5-methylphenol;2-chloro-5-fluoro-6-methyl-1,3-benzoxazole;5-fluoro-6-methyl-3H-1,3-benzoxazole-2-thione;4-fluoro-5-methyl-2-nitrophenol;4-fluoro-3-methylphenol;2-[[5-fluoro-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]methyl]-1-methylbenzimidazole-5-carboxylic acid;1-[2-[[5-fluoro-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]methyl]-1-methylbenzimidazol-5-yl]ethanone;1-[2-[[5-fluoro-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]methyl]-1-methylbenzimidazol-5-yl]-4-hydroxybutan-1-one
• SMILES: CC(=O)c1ccc2c(c1)nc(Cc1nc3cc(F)c(C(F)(F)F)cc3o1)n2C.Cc1cc(O)c(N)cc1F.Cc1cc(O)c([N+](=O)[O-])cc1F.Cc1cc(O)ccc1F.Cc1cc2oc(=S)[nH]c2cc1F.Cc1cc2oc(Cl)nc2cc1F.Cn1c(Cc2nc3cc(F)c(C(F)(F)F)cc3o2)nc2cc(C(=O)CCCO)ccc21.Cn1c(Cc2nc3cc(F)c(C(F)(F)F)cc3o2)nc2cc(C(=O)O)ccc21
• InChI: InChI=1S/C21H17F4N3O3.C19H13F4N3O2.C18H11F4N3O3.C8H5ClFNO.C8H6FNOS.C7H6FNO3.C7H8FNO.C7H7FO/c1-28-16-5-4-11(17(30)3-2-6-29)7-14(16)26-19(28)10-20-27-15-9-13(22)12(21(23,24)25)8-18(15)31-20;1-9(27)10-3-4-15-13(5-10)24-17(26(15)2)8-18-25-14-7-12(20)11(19(21,22)23)6-16(14)28-18;1-25-13-3-2-8(17(26)27)4-11(13)23-15(25)7-16-24-12-6-10(19)9(18(20,21)22)5-14(12)28-16;1-4-2-7-6(3-5(4)10)11-8(9)12-7;1-4-2-7-6(3-5(4)9)10-8(12)11-7;1-4-2-7(10)6(9(11)12)3-5(4)8;1-4-2-7(10)6(9)3-5(4)8;1-5-4-6(9)2-3-7(5)8/h4-5,7-9,29H,2-3,6,10H2,1H3;3-7H,8H2,1-2H3;2-6H,7H2,1H3,(H,26,27);2-3H,1H3;2-3H,1H3,(H,10,12);2-3,10H,1H3;2-3,10H,9H2,1H3;2-4,9H,1H3
• InChIKey: HYHQQENMFPUVQO-UHFFFAOYSA-N
• XLogP: 24.12
• TPSA: 408.03 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 26
• Rotatable Bonds: 13
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2027.19
LogP ≤ 5	24.12
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	26

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-4-fluoro-5-methylphenol;2-chloro-5-fluoro-6-methyl-1,3-benzoxazole;5-fluoro-6-methyl-3H-1,3-benzoxazole-2-thione;4-fluoro-5-methyl-2-nitrophenol;4-fluoro-3-methylphenol;2-[[5-fluoro-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]methyl]-1-methylbenzimidazole-5-carboxylic acid;1-[2-[[5-fluoro-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]methyl]-1-methylbenzimidazol-5-yl]ethanone;1-[2-[[5-fluoro-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]methyl]-1-methylbenzimidazol-5-yl]-4-hydroxybutan-1-one?

The IUPAC name of 2-amino-4-fluoro-5-methylphenol;2-chloro-5-fluoro-6-methyl-1,3-benzoxazole;5-fluoro-6-methyl-3H-1,3-benzoxazole-2-thione;4-fluoro-5-methyl-2-nitrophenol;4-fluoro-3-methylphenol;2-[[5-fluoro-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]methyl]-1-methylbenzimidazole-5-carboxylic acid;1-[2-[[5-fluoro-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]methyl]-1-methylbenzimidazol-5-yl]ethanone;1-[2-[[5-fluoro-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]methyl]-1-methylbenzimidazol-5-yl]-4-hydroxybutan-1-one (CID 158623624) is 2-amino-4-fluoro-5-methylphenol;2-chloro-5-fluoro-6-methyl-1,3-benzoxazole;5-fluoro-6-methyl-3H-1,3-benzoxazole-2-thione;4-fluoro-5-methyl-2-nitrophenol;4-fluoro-3-methylphenol;2-[[5-fluoro-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]methyl]-1-methylbenzimidazole-5-carboxylic acid;1-[2-[[5-fluoro-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]methyl]-1-methylbenzimidazol-5-yl]ethanone;1-[2-[[5-fluoro-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]methyl]-1-methylbenzimidazol-5-yl]-4-hydroxybutan-1-one.

What is the SMILES notation for 2-amino-4-fluoro-5-methylphenol;2-chloro-5-fluoro-6-methyl-1,3-benzoxazole;5-fluoro-6-methyl-3H-1,3-benzoxazole-2-thione;4-fluoro-5-methyl-2-nitrophenol;4-fluoro-3-methylphenol;2-[[5-fluoro-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]methyl]-1-methylbenzimidazole-5-carboxylic acid;1-[2-[[5-fluoro-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]methyl]-1-methylbenzimidazol-5-yl]ethanone;1-[2-[[5-fluoro-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]methyl]-1-methylbenzimidazol-5-yl]-4-hydroxybutan-1-one?

The canonical SMILES for 2-amino-4-fluoro-5-methylphenol;2-chloro-5-fluoro-6-methyl-1,3-benzoxazole;5-fluoro-6-methyl-3H-1,3-benzoxazole-2-thione;4-fluoro-5-methyl-2-nitrophenol;4-fluoro-3-methylphenol;2-[[5-fluoro-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]methyl]-1-methylbenzimidazole-5-carboxylic acid;1-[2-[[5-fluoro-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]methyl]-1-methylbenzimidazol-5-yl]ethanone;1-[2-[[5-fluoro-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]methyl]-1-methylbenzimidazol-5-yl]-4-hydroxybutan-1-one is CC(=O)c1ccc2c(c1)nc(Cc1nc3cc(F)c(C(F)(F)F)cc3o1)n2C.Cc1cc(O)c(N)cc1F.Cc1cc(O)c([N+](=O)[O-])cc1F.Cc1cc(O)ccc1F.Cc1cc2oc(=S)[nH]c2cc1F.Cc1cc2oc(Cl)nc2cc1F.Cn1c(Cc2nc3cc(F)c(C(F)(F)F)cc3o2)nc2cc(C(=O)CCCO)ccc21.Cn1c(Cc2nc3cc(F)c(C(F)(F)F)cc3o2)nc2cc(C(=O)O)ccc21.

What is the InChIKey of 2-amino-4-fluoro-5-methylphenol;2-chloro-5-fluoro-6-methyl-1,3-benzoxazole;5-fluoro-6-methyl-3H-1,3-benzoxazole-2-thione;4-fluoro-5-methyl-2-nitrophenol;4-fluoro-3-methylphenol;2-[[5-fluoro-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]methyl]-1-methylbenzimidazole-5-carboxylic acid;1-[2-[[5-fluoro-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]methyl]-1-methylbenzimidazol-5-yl]ethanone;1-[2-[[5-fluoro-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]methyl]-1-methylbenzimidazol-5-yl]-4-hydroxybutan-1-one?

The InChIKey is HYHQQENMFPUVQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F4N3O3.C19H13F4N3O2.C18H11F4N3O3.C8H5ClFNO.C8H6FNOS.C7H6FNO3.C7H8FNO.C7H7FO/c1-28-16-5-4-11(17(30)3-2-6-29)7-14(16)26-19(28)10-20-27-15-9-13(22)12(21(23,24)25)8-18(15)31-20;1-9(27)10-3-4-15-13(5-10)24-17(26(15)2)8-18-25-14-7-12(20)11(19(21,22)23)6-16(14)28-18;1-25-13-3-2-8(17(26)27)4-11(13)23-15(25)7-16-24-12-6-10(19)9(18(20,21)22)5-14(12)28-16;1-4-2-7-6(3-5(4)10)11-8(9)12-7;1-4-2-7-6(3-5(4)9)10-8(12)11-7;1-4-2-7(10)6(9(11)12)3-5(4)8;1-4-2-7(10)6(9)3-5(4)8;1-5-4-6(9)2-3-7(5)8/h4-5,7-9,29H,2-3,6,10H2,1H3;3-7H,8H2,1-2H3;2-6H,7H2,1H3,(H,26,27);2-3H,1H3;2-3H,1H3,(H,10,12);2-3,10H,1H3;2-3,10H,9H2,1H3;2-4,9H,1H3.

What are the key properties of 2-amino-4-fluoro-5-methylphenol;2-chloro-5-fluoro-6-methyl-1,3-benzoxazole;5-fluoro-6-methyl-3H-1,3-benzoxazole-2-thione;4-fluoro-5-methyl-2-nitrophenol;4-fluoro-3-methylphenol;2-[[5-fluoro-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]methyl]-1-methylbenzimidazole-5-carboxylic acid;1-[2-[[5-fluoro-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]methyl]-1-methylbenzimidazol-5-yl]ethanone;1-[2-[[5-fluoro-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]methyl]-1-methylbenzimidazol-5-yl]-4-hydroxybutan-1-one?

2-amino-4-fluoro-5-methylphenol;2-chloro-5-fluoro-6-methyl-1,3-benzoxazole;5-fluoro-6-methyl-3H-1,3-benzoxazole-2-thione;4-fluoro-5-methyl-2-nitrophenol;4-fluoro-3-methylphenol;2-[[5-fluoro-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]methyl]-1-methylbenzimidazole-5-carboxylic acid;1-[2-[[5-fluoro-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]methyl]-1-methylbenzimidazol-5-yl]ethanone;1-[2-[[5-fluoro-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]methyl]-1-methylbenzimidazol-5-yl]-4-hydroxybutan-1-one has a molecular weight of 2027.19 g/mol, XLogP of 24.12, 13 rotatable bonds, 7 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-fluoro-5-methylphenol;2-chloro-5-fluoro-6-methyl-1,3-benzoxazole;5-fluoro-6-methyl-3H-1,3-benzoxazole-2-thione;4-fluoro-5-methyl-2-nitrophenol;4-fluoro-3-methylphenol;2-[[5-fluoro-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]methyl]-1-methylbenzimidazole-5-carboxylic acid;1-[2-[[5-fluoro-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]methyl]-1-methylbenzimidazol-5-yl]ethanone;1-[2-[[5-fluoro-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]methyl]-1-methylbenzimidazol-5-yl]-4-hydroxybutan-1-one is sourced from PubChem (CID 158623624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).