1-fluoro-3-isocyano-5-(trifluoromethyl)benzene;1-[3-isocyano-5-(trifluoromethyl)phenyl]-4-methylimidazole;5-methyl-1H-imidazole;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]formamide;hydroiodide

C47H38F13IN12O — CID 158491992

About 1-fluoro-3-isocyano-5-(trifluoromethyl)benzene;1-[3-isocyano-5-(trifluoromethyl)phenyl]-4-methylimidazole;5-methyl-1H-imidazole;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]formamide;hydroiodide

1-fluoro-3-isocyano-5-(trifluoromethyl)benzene;1-[3-isocyano-5-(trifluoromethyl)phenyl]-4-methylimidazole;5-methyl-1H-imidazole;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]formamide;hydroiodide (PubChem CID 158491992) has the molecular formula C47H38F13IN12O and a molecular weight of 1160.78 g/mol. Its IUPAC name is 1-fluoro-3-isocyano-5-(trifluoromethyl)benzene;1-[3-isocyano-5-(trifluoromethyl)phenyl]-4-methylimidazole;5-methyl-1H-imidazole;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]formamide;hydroiodide.

Molecular Properties

• Compound Name: 1-fluoro-3-isocyano-5-(trifluoromethyl)benzene;1-[3-isocyano-5-(trifluoromethyl)phenyl]-4-methylimidazole;5-methyl-1H-imidazole;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]formamide;hydroiodide
• PubChem CID: 158491992
• Molecular Formula: C47H38F13IN12O
• Molecular Weight: 1160.78 g/mol
• Exact Mass: 1160.21
• IUPAC Name: 1-fluoro-3-isocyano-5-(trifluoromethyl)benzene;1-[3-isocyano-5-(trifluoromethyl)phenyl]-4-methylimidazole;5-methyl-1H-imidazole;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]formamide;hydroiodide
• SMILES: Cc1cn(-c2cc(N)cc(C(F)(F)F)c2)cn1.Cc1cn(-c2cc(NC=O)cc(C(F)(F)F)c2)cn1.Cc1cnc[nH]1.I.[C-]#[N+]c1cc(-n2cnc(C)c2)cc(C(F)(F)F)c1.[C-]#[N+]c1cc(F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C12H10F3N3O.C12H8F3N3.C11H10F3N3.C8H3F4N.C4H6N2.HI/c1-8-5-18(6-16-8)11-3-9(12(13,14)15)2-10(4-11)17-7-19;1-8-6-18(7-17-8)11-4-9(12(13,14)15)3-10(5-11)16-2;1-7-5-17(6-16-7)10-3-8(11(12,13)14)2-9(15)4-10;1-13-7-3-5(8(10,11)12)2-6(9)4-7;1-4-2-5-3-6-4;/h2-7H,1H3,(H,17,19);3-7H,1H3;2-6H,15H2,1H3;2-4H;2-3H,1H3,(H,5,6);1H
• InChIKey: LOBLBJXBRFEHNY-UHFFFAOYSA-N
• XLogP: 14.03
• TPSA: 145.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1160.78
LogP ≤ 5	14.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-3-isocyano-5-(trifluoromethyl)benzene;1-[3-isocyano-5-(trifluoromethyl)phenyl]-4-methylimidazole;5-methyl-1H-imidazole;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]formamide;hydroiodide?

The IUPAC name of 1-fluoro-3-isocyano-5-(trifluoromethyl)benzene;1-[3-isocyano-5-(trifluoromethyl)phenyl]-4-methylimidazole;5-methyl-1H-imidazole;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]formamide;hydroiodide (CID 158491992) is 1-fluoro-3-isocyano-5-(trifluoromethyl)benzene;1-[3-isocyano-5-(trifluoromethyl)phenyl]-4-methylimidazole;5-methyl-1H-imidazole;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]formamide;hydroiodide.

What is the SMILES notation for 1-fluoro-3-isocyano-5-(trifluoromethyl)benzene;1-[3-isocyano-5-(trifluoromethyl)phenyl]-4-methylimidazole;5-methyl-1H-imidazole;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]formamide;hydroiodide?

The canonical SMILES for 1-fluoro-3-isocyano-5-(trifluoromethyl)benzene;1-[3-isocyano-5-(trifluoromethyl)phenyl]-4-methylimidazole;5-methyl-1H-imidazole;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]formamide;hydroiodide is Cc1cn(-c2cc(N)cc(C(F)(F)F)c2)cn1.Cc1cn(-c2cc(NC=O)cc(C(F)(F)F)c2)cn1.Cc1cnc[nH]1.I.[C-]#[N+]c1cc(-n2cnc(C)c2)cc(C(F)(F)F)c1.[C-]#[N+]c1cc(F)cc(C(F)(F)F)c1.

What is the InChIKey of 1-fluoro-3-isocyano-5-(trifluoromethyl)benzene;1-[3-isocyano-5-(trifluoromethyl)phenyl]-4-methylimidazole;5-methyl-1H-imidazole;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]formamide;hydroiodide?

The InChIKey is LOBLBJXBRFEHNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3O.C12H8F3N3.C11H10F3N3.C8H3F4N.C4H6N2.HI/c1-8-5-18(6-16-8)11-3-9(12(13,14)15)2-10(4-11)17-7-19;1-8-6-18(7-17-8)11-4-9(12(13,14)15)3-10(5-11)16-2;1-7-5-17(6-16-7)10-3-8(11(12,13)14)2-9(15)4-10;1-13-7-3-5(8(10,11)12)2-6(9)4-7;1-4-2-5-3-6-4;/h2-7H,1H3,(H,17,19);3-7H,1H3;2-6H,15H2,1H3;2-4H;2-3H,1H3,(H,5,6);1H.

What are the key properties of 1-fluoro-3-isocyano-5-(trifluoromethyl)benzene;1-[3-isocyano-5-(trifluoromethyl)phenyl]-4-methylimidazole;5-methyl-1H-imidazole;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]formamide;hydroiodide?

1-fluoro-3-isocyano-5-(trifluoromethyl)benzene;1-[3-isocyano-5-(trifluoromethyl)phenyl]-4-methylimidazole;5-methyl-1H-imidazole;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]formamide;hydroiodide has a molecular weight of 1160.78 g/mol, XLogP of 14.03, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-fluoro-3-isocyano-5-(trifluoromethyl)benzene;1-[3-isocyano-5-(trifluoromethyl)phenyl]-4-methylimidazole;5-methyl-1H-imidazole;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]formamide;hydroiodide is sourced from PubChem (CID 158491992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).