1-chloro-2,5-difluoro-4-nitrobenzene;N-[4-chloro-5-fluoro-2-(methylamino)phenyl]-4-methylpyridine-3-carboxamide;4-chloro-5-fluoro-2-N-methylbenzene-1,2-diamine;5-chloro-4-fluoro-N-methyl-2-nitroaniline;6-chloro-5-fluoro-1-methyl-2-[4-(trifluoromethyl)-3-pyridinyl]benzimidazole;4-(trifluoromethyl)pyridine-3-carboxylic acid

C55H41Cl5F12N12O7 — CID 159559182

About 1-chloro-2,5-difluoro-4-nitrobenzene;N-[4-chloro-5-fluoro-2-(methylamino)phenyl]-4-methylpyridine-3-carboxamide;4-chloro-5-fluoro-2-N-methylbenzene-1,2-diamine;5-chloro-4-fluoro-N-methyl-2-nitroaniline;6-chloro-5-fluoro-1-methyl-2-[4-(trifluoromethyl)-3-pyridinyl]benzimidazole;4-(trifluoromethyl)pyridine-3-carboxylic acid

1-chloro-2,5-difluoro-4-nitrobenzene;N-[4-chloro-5-fluoro-2-(methylamino)phenyl]-4-methylpyridine-3-carboxamide;4-chloro-5-fluoro-2-N-methylbenzene-1,2-diamine;5-chloro-4-fluoro-N-methyl-2-nitroaniline;6-chloro-5-fluoro-1-methyl-2-[4-(trifluoromethyl)-3-pyridinyl]benzimidazole;4-(trifluoromethyl)pyridine-3-carboxylic acid (PubChem CID 159559182) has the molecular formula C55H41Cl5F12N12O7 and a molecular weight of 1387.25 g/mol. Its IUPAC name is 1-chloro-2,5-difluoro-4-nitrobenzene;N-[4-chloro-5-fluoro-2-(methylamino)phenyl]-4-methylpyridine-3-carboxamide;4-chloro-5-fluoro-2-N-methylbenzene-1,2-diamine;5-chloro-4-fluoro-N-methyl-2-nitroaniline;6-chloro-5-fluoro-1-methyl-2-[4-(trifluoromethyl)-3-pyridinyl]benzimidazole;4-(trifluoromethyl)pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-chloro-2,5-difluoro-4-nitrobenzene;N-[4-chloro-5-fluoro-2-(methylamino)phenyl]-4-methylpyridine-3-carboxamide;4-chloro-5-fluoro-2-N-methylbenzene-1,2-diamine;5-chloro-4-fluoro-N-methyl-2-nitroaniline;6-chloro-5-fluoro-1-methyl-2-[4-(trifluoromethyl)-3-pyridinyl]benzimidazole;4-(trifluoromethyl)pyridine-3-carboxylic acid
• PubChem CID: 159559182
• Molecular Formula: C55H41Cl5F12N12O7
• Molecular Weight: 1387.25 g/mol
• Exact Mass: 1384.15
• IUPAC Name: 1-chloro-2,5-difluoro-4-nitrobenzene;N-[4-chloro-5-fluoro-2-(methylamino)phenyl]-4-methylpyridine-3-carboxamide;4-chloro-5-fluoro-2-N-methylbenzene-1,2-diamine;5-chloro-4-fluoro-N-methyl-2-nitroaniline;6-chloro-5-fluoro-1-methyl-2-[4-(trifluoromethyl)-3-pyridinyl]benzimidazole;4-(trifluoromethyl)pyridine-3-carboxylic acid
• SMILES: CNc1cc(Cl)c(F)cc1N.CNc1cc(Cl)c(F)cc1NC(=O)c1cnccc1C.CNc1cc(Cl)c(F)cc1[N+](=O)[O-].Cn1c(-c2cnccc2C(F)(F)F)nc2cc(F)c(Cl)cc21.O=C(O)c1cnccc1C(F)(F)F.O=[N+]([O-])c1cc(F)c(Cl)cc1F
• InChI: InChI=1S/C14H8ClF4N3.C14H13ClFN3O.C7H6ClFN2O2.C7H8ClFN2.C7H4F3NO2.C6H2ClF2NO2/c1-22-12-4-9(15)10(16)5-11(12)21-13(22)7-6-20-3-2-8(7)14(17,18)19;1-8-3-4-18-7-9(8)14(20)19-13-6-11(16)10(15)5-12(13)17-2;1-10-6-2-4(8)5(9)3-7(6)11(12)13;1-11-7-2-4(8)5(9)3-6(7)10;8-7(9,10)5-1-2-11-3-4(5)6(12)13;7-3-1-5(9)6(10(11)12)2-4(3)8/h2-6H,1H3;3-7,17H,1-2H3,(H,19,20);2-3,10H,1H3;2-3,11H,10H2,1H3;1-3H,(H,12,13);1-2H
• InChIKey: MGJODXIPFGEKAX-UHFFFAOYSA-N
• XLogP: 16.78
• TPSA: 271.28 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1387.25
LogP ≤ 5	16.78
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', '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 1-chloro-2,5-difluoro-4-nitrobenzene;N-[4-chloro-5-fluoro-2-(methylamino)phenyl]-4-methylpyridine-3-carboxamide;4-chloro-5-fluoro-2-N-methylbenzene-1,2-diamine;5-chloro-4-fluoro-N-methyl-2-nitroaniline;6-chloro-5-fluoro-1-methyl-2-[4-(trifluoromethyl)-3-pyridinyl]benzimidazole;4-(trifluoromethyl)pyridine-3-carboxylic acid?

The IUPAC name of 1-chloro-2,5-difluoro-4-nitrobenzene;N-[4-chloro-5-fluoro-2-(methylamino)phenyl]-4-methylpyridine-3-carboxamide;4-chloro-5-fluoro-2-N-methylbenzene-1,2-diamine;5-chloro-4-fluoro-N-methyl-2-nitroaniline;6-chloro-5-fluoro-1-methyl-2-[4-(trifluoromethyl)-3-pyridinyl]benzimidazole;4-(trifluoromethyl)pyridine-3-carboxylic acid (CID 159559182) is 1-chloro-2,5-difluoro-4-nitrobenzene;N-[4-chloro-5-fluoro-2-(methylamino)phenyl]-4-methylpyridine-3-carboxamide;4-chloro-5-fluoro-2-N-methylbenzene-1,2-diamine;5-chloro-4-fluoro-N-methyl-2-nitroaniline;6-chloro-5-fluoro-1-methyl-2-[4-(trifluoromethyl)-3-pyridinyl]benzimidazole;4-(trifluoromethyl)pyridine-3-carboxylic acid.

What is the SMILES notation for 1-chloro-2,5-difluoro-4-nitrobenzene;N-[4-chloro-5-fluoro-2-(methylamino)phenyl]-4-methylpyridine-3-carboxamide;4-chloro-5-fluoro-2-N-methylbenzene-1,2-diamine;5-chloro-4-fluoro-N-methyl-2-nitroaniline;6-chloro-5-fluoro-1-methyl-2-[4-(trifluoromethyl)-3-pyridinyl]benzimidazole;4-(trifluoromethyl)pyridine-3-carboxylic acid?

The canonical SMILES for 1-chloro-2,5-difluoro-4-nitrobenzene;N-[4-chloro-5-fluoro-2-(methylamino)phenyl]-4-methylpyridine-3-carboxamide;4-chloro-5-fluoro-2-N-methylbenzene-1,2-diamine;5-chloro-4-fluoro-N-methyl-2-nitroaniline;6-chloro-5-fluoro-1-methyl-2-[4-(trifluoromethyl)-3-pyridinyl]benzimidazole;4-(trifluoromethyl)pyridine-3-carboxylic acid is CNc1cc(Cl)c(F)cc1N.CNc1cc(Cl)c(F)cc1NC(=O)c1cnccc1C.CNc1cc(Cl)c(F)cc1[N+](=O)[O-].Cn1c(-c2cnccc2C(F)(F)F)nc2cc(F)c(Cl)cc21.O=C(O)c1cnccc1C(F)(F)F.O=[N+]([O-])c1cc(F)c(Cl)cc1F.

What is the InChIKey of 1-chloro-2,5-difluoro-4-nitrobenzene;N-[4-chloro-5-fluoro-2-(methylamino)phenyl]-4-methylpyridine-3-carboxamide;4-chloro-5-fluoro-2-N-methylbenzene-1,2-diamine;5-chloro-4-fluoro-N-methyl-2-nitroaniline;6-chloro-5-fluoro-1-methyl-2-[4-(trifluoromethyl)-3-pyridinyl]benzimidazole;4-(trifluoromethyl)pyridine-3-carboxylic acid?

The InChIKey is MGJODXIPFGEKAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClF4N3.C14H13ClFN3O.C7H6ClFN2O2.C7H8ClFN2.C7H4F3NO2.C6H2ClF2NO2/c1-22-12-4-9(15)10(16)5-11(12)21-13(22)7-6-20-3-2-8(7)14(17,18)19;1-8-3-4-18-7-9(8)14(20)19-13-6-11(16)10(15)5-12(13)17-2;1-10-6-2-4(8)5(9)3-7(6)11(12)13;1-11-7-2-4(8)5(9)3-6(7)10;8-7(9,10)5-1-2-11-3-4(5)6(12)13;7-3-1-5(9)6(10(11)12)2-4(3)8/h2-6H,1H3;3-7,17H,1-2H3,(H,19,20);2-3,10H,1H3;2-3,11H,10H2,1H3;1-3H,(H,12,13);1-2H.

What are the key properties of 1-chloro-2,5-difluoro-4-nitrobenzene;N-[4-chloro-5-fluoro-2-(methylamino)phenyl]-4-methylpyridine-3-carboxamide;4-chloro-5-fluoro-2-N-methylbenzene-1,2-diamine;5-chloro-4-fluoro-N-methyl-2-nitroaniline;6-chloro-5-fluoro-1-methyl-2-[4-(trifluoromethyl)-3-pyridinyl]benzimidazole;4-(trifluoromethyl)pyridine-3-carboxylic acid?

1-chloro-2,5-difluoro-4-nitrobenzene;N-[4-chloro-5-fluoro-2-(methylamino)phenyl]-4-methylpyridine-3-carboxamide;4-chloro-5-fluoro-2-N-methylbenzene-1,2-diamine;5-chloro-4-fluoro-N-methyl-2-nitroaniline;6-chloro-5-fluoro-1-methyl-2-[4-(trifluoromethyl)-3-pyridinyl]benzimidazole;4-(trifluoromethyl)pyridine-3-carboxylic acid has a molecular weight of 1387.25 g/mol, XLogP of 16.78, 9 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-chloro-2,5-difluoro-4-nitrobenzene;N-[4-chloro-5-fluoro-2-(methylamino)phenyl]-4-methylpyridine-3-carboxamide;4-chloro-5-fluoro-2-N-methylbenzene-1,2-diamine;5-chloro-4-fluoro-N-methyl-2-nitroaniline;6-chloro-5-fluoro-1-methyl-2-[4-(trifluoromethyl)-3-pyridinyl]benzimidazole;4-(trifluoromethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 159559182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).