4-chloro-2-nitroaniline;6-chloro-2-[3-(trifluoromethyl)phenyl]-1H-benzimidazole;[5-chloro-2-[3-(trifluoromethyl)phenyl]benzimidazol-1-yl]-(4-methoxyphenyl)methanone;[6-chloro-2-[3-(trifluoromethyl)phenyl]benzimidazol-1-yl]-(4-methoxyphenyl)methanone;4-methoxybenzoyl chloride;3-(trifluoromethyl)benzaldehyde

C80H53Cl5F12N8O9 — CID 167694896

About 4-chloro-2-nitroaniline;6-chloro-2-[3-(trifluoromethyl)phenyl]-1H-benzimidazole;[5-chloro-2-[3-(trifluoromethyl)phenyl]benzimidazol-1-yl]-(4-methoxyphenyl)methanone;[6-chloro-2-[3-(trifluoromethyl)phenyl]benzimidazol-1-yl]-(4-methoxyphenyl)methanone;4-methoxybenzoyl chloride;3-(trifluoromethyl)benzaldehyde

4-chloro-2-nitroaniline;6-chloro-2-[3-(trifluoromethyl)phenyl]-1H-benzimidazole;[5-chloro-2-[3-(trifluoromethyl)phenyl]benzimidazol-1-yl]-(4-methoxyphenyl)methanone;[6-chloro-2-[3-(trifluoromethyl)phenyl]benzimidazol-1-yl]-(4-methoxyphenyl)methanone;4-methoxybenzoyl chloride;3-(trifluoromethyl)benzaldehyde (PubChem CID 167694896) has the molecular formula C80H53Cl5F12N8O9 and a molecular weight of 1675.59 g/mol. Its IUPAC name is 4-chloro-2-nitroaniline;6-chloro-2-[3-(trifluoromethyl)phenyl]-1H-benzimidazole;[5-chloro-2-[3-(trifluoromethyl)phenyl]benzimidazol-1-yl]-(4-methoxyphenyl)methanone;[6-chloro-2-[3-(trifluoromethyl)phenyl]benzimidazol-1-yl]-(4-methoxyphenyl)methanone;4-methoxybenzoyl chloride;3-(trifluoromethyl)benzaldehyde.

Molecular Properties

• Compound Name: 4-chloro-2-nitroaniline;6-chloro-2-[3-(trifluoromethyl)phenyl]-1H-benzimidazole;[5-chloro-2-[3-(trifluoromethyl)phenyl]benzimidazol-1-yl]-(4-methoxyphenyl)methanone;[6-chloro-2-[3-(trifluoromethyl)phenyl]benzimidazol-1-yl]-(4-methoxyphenyl)methanone;4-methoxybenzoyl chloride;3-(trifluoromethyl)benzaldehyde
• PubChem CID: 167694896
• Molecular Formula: C80H53Cl5F12N8O9
• Molecular Weight: 1675.59 g/mol
• Exact Mass: 1672.22
• IUPAC Name: 4-chloro-2-nitroaniline;6-chloro-2-[3-(trifluoromethyl)phenyl]-1H-benzimidazole;[5-chloro-2-[3-(trifluoromethyl)phenyl]benzimidazol-1-yl]-(4-methoxyphenyl)methanone;[6-chloro-2-[3-(trifluoromethyl)phenyl]benzimidazol-1-yl]-(4-methoxyphenyl)methanone;4-methoxybenzoyl chloride;3-(trifluoromethyl)benzaldehyde
• SMILES: COc1ccc(C(=O)Cl)cc1.COc1ccc(C(=O)n2c(-c3cccc(C(F)(F)F)c3)nc3cc(Cl)ccc32)cc1.COc1ccc(C(=O)n2c(-c3cccc(C(F)(F)F)c3)nc3ccc(Cl)cc32)cc1.FC(F)(F)c1cccc(-c2nc3ccc(Cl)cc3[nH]2)c1.Nc1ccc(Cl)cc1[N+](=O)[O-].O=Cc1cccc(C(F)(F)F)c1
• InChI: InChI=1S/2C22H14ClF3N2O2.C14H8ClF3N2.C8H7ClO2.C8H5F3O.C6H5ClN2O2/c1-30-17-8-5-13(6-9-17)21(29)28-19-10-7-16(23)12-18(19)27-20(28)14-3-2-4-15(11-14)22(24,25)26;1-30-17-8-5-13(6-9-17)21(29)28-19-12-16(23)7-10-18(19)27-20(28)14-3-2-4-15(11-14)22(24,25)26;15-10-4-5-11-12(7-10)20-13(19-11)8-2-1-3-9(6-8)14(16,17)18;1-11-7-4-2-6(3-5-7)8(9)10;9-8(10,11)7-3-1-2-6(4-7)5-12;7-4-1-2-5(8)6(3-4)9(10)11/h2*2-12H,1H3;1-7H,(H,19,20);2-5H,1H3;1-5H;1-3H,8H2
• InChIKey: XMRHRTULJYPROA-UHFFFAOYSA-N
• XLogP: 23.47
• TPSA: 229.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1675.59
LogP ≤ 5	23.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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 4-chloro-2-nitroaniline;6-chloro-2-[3-(trifluoromethyl)phenyl]-1H-benzimidazole;[5-chloro-2-[3-(trifluoromethyl)phenyl]benzimidazol-1-yl]-(4-methoxyphenyl)methanone;[6-chloro-2-[3-(trifluoromethyl)phenyl]benzimidazol-1-yl]-(4-methoxyphenyl)methanone;4-methoxybenzoyl chloride;3-(trifluoromethyl)benzaldehyde?

The IUPAC name of 4-chloro-2-nitroaniline;6-chloro-2-[3-(trifluoromethyl)phenyl]-1H-benzimidazole;[5-chloro-2-[3-(trifluoromethyl)phenyl]benzimidazol-1-yl]-(4-methoxyphenyl)methanone;[6-chloro-2-[3-(trifluoromethyl)phenyl]benzimidazol-1-yl]-(4-methoxyphenyl)methanone;4-methoxybenzoyl chloride;3-(trifluoromethyl)benzaldehyde (CID 167694896) is 4-chloro-2-nitroaniline;6-chloro-2-[3-(trifluoromethyl)phenyl]-1H-benzimidazole;[5-chloro-2-[3-(trifluoromethyl)phenyl]benzimidazol-1-yl]-(4-methoxyphenyl)methanone;[6-chloro-2-[3-(trifluoromethyl)phenyl]benzimidazol-1-yl]-(4-methoxyphenyl)methanone;4-methoxybenzoyl chloride;3-(trifluoromethyl)benzaldehyde.

What is the SMILES notation for 4-chloro-2-nitroaniline;6-chloro-2-[3-(trifluoromethyl)phenyl]-1H-benzimidazole;[5-chloro-2-[3-(trifluoromethyl)phenyl]benzimidazol-1-yl]-(4-methoxyphenyl)methanone;[6-chloro-2-[3-(trifluoromethyl)phenyl]benzimidazol-1-yl]-(4-methoxyphenyl)methanone;4-methoxybenzoyl chloride;3-(trifluoromethyl)benzaldehyde?

The canonical SMILES for 4-chloro-2-nitroaniline;6-chloro-2-[3-(trifluoromethyl)phenyl]-1H-benzimidazole;[5-chloro-2-[3-(trifluoromethyl)phenyl]benzimidazol-1-yl]-(4-methoxyphenyl)methanone;[6-chloro-2-[3-(trifluoromethyl)phenyl]benzimidazol-1-yl]-(4-methoxyphenyl)methanone;4-methoxybenzoyl chloride;3-(trifluoromethyl)benzaldehyde is COc1ccc(C(=O)Cl)cc1.COc1ccc(C(=O)n2c(-c3cccc(C(F)(F)F)c3)nc3cc(Cl)ccc32)cc1.COc1ccc(C(=O)n2c(-c3cccc(C(F)(F)F)c3)nc3ccc(Cl)cc32)cc1.FC(F)(F)c1cccc(-c2nc3ccc(Cl)cc3[nH]2)c1.Nc1ccc(Cl)cc1[N+](=O)[O-].O=Cc1cccc(C(F)(F)F)c1.

What is the InChIKey of 4-chloro-2-nitroaniline;6-chloro-2-[3-(trifluoromethyl)phenyl]-1H-benzimidazole;[5-chloro-2-[3-(trifluoromethyl)phenyl]benzimidazol-1-yl]-(4-methoxyphenyl)methanone;[6-chloro-2-[3-(trifluoromethyl)phenyl]benzimidazol-1-yl]-(4-methoxyphenyl)methanone;4-methoxybenzoyl chloride;3-(trifluoromethyl)benzaldehyde?

The InChIKey is XMRHRTULJYPROA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H14ClF3N2O2.C14H8ClF3N2.C8H7ClO2.C8H5F3O.C6H5ClN2O2/c1-30-17-8-5-13(6-9-17)21(29)28-19-10-7-16(23)12-18(19)27-20(28)14-3-2-4-15(11-14)22(24,25)26;1-30-17-8-5-13(6-9-17)21(29)28-19-12-16(23)7-10-18(19)27-20(28)14-3-2-4-15(11-14)22(24,25)26;15-10-4-5-11-12(7-10)20-13(19-11)8-2-1-3-9(6-8)14(16,17)18;1-11-7-4-2-6(3-5-7)8(9)10;9-8(10,11)7-3-1-2-6(4-7)5-12;7-4-1-2-5(8)6(3-4)9(10)11/h2*2-12H,1H3;1-7H,(H,19,20);2-5H,1H3;1-5H;1-3H,8H2.

What are the key properties of 4-chloro-2-nitroaniline;6-chloro-2-[3-(trifluoromethyl)phenyl]-1H-benzimidazole;[5-chloro-2-[3-(trifluoromethyl)phenyl]benzimidazol-1-yl]-(4-methoxyphenyl)methanone;[6-chloro-2-[3-(trifluoromethyl)phenyl]benzimidazol-1-yl]-(4-methoxyphenyl)methanone;4-methoxybenzoyl chloride;3-(trifluoromethyl)benzaldehyde?

4-chloro-2-nitroaniline;6-chloro-2-[3-(trifluoromethyl)phenyl]-1H-benzimidazole;[5-chloro-2-[3-(trifluoromethyl)phenyl]benzimidazol-1-yl]-(4-methoxyphenyl)methanone;[6-chloro-2-[3-(trifluoromethyl)phenyl]benzimidazol-1-yl]-(4-methoxyphenyl)methanone;4-methoxybenzoyl chloride;3-(trifluoromethyl)benzaldehyde has a molecular weight of 1675.59 g/mol, XLogP of 23.47, 11 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-2-nitroaniline;6-chloro-2-[3-(trifluoromethyl)phenyl]-1H-benzimidazole;[5-chloro-2-[3-(trifluoromethyl)phenyl]benzimidazol-1-yl]-(4-methoxyphenyl)methanone;[6-chloro-2-[3-(trifluoromethyl)phenyl]benzimidazol-1-yl]-(4-methoxyphenyl)methanone;4-methoxybenzoyl chloride;3-(trifluoromethyl)benzaldehyde is sourced from PubChem (CID 167694896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).