acetyl chloride;6-bromo-2-nitro-3-(trifluoromethyl)aniline;N-[6-bromo-2-nitro-3-(trifluoromethyl)phenyl]acetamide;2-bromo-5-(trifluoromethyl)aniline;3-bromo-6-(trifluoromethyl)benzene-1,2-diamine;N-[2-bromo-5-(trifluoromethyl)phenyl]acetamide;5-bromo-8-(trifluoromethyl)quinoxaline;tert-butyl 2-[(3S,5S)-5-methylpiperidin-3-yl]acetate;tert-butyl 2-[(3S,5S)-5-methyl-1-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-yl]acetate;iron;methane;(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-amine;nitric acid;oxaldehyde

C101H108Br6ClF24FeN19O16 — CID 157065621

About acetyl chloride;6-bromo-2-nitro-3-(trifluoromethyl)aniline;N-[6-bromo-2-nitro-3-(trifluoromethyl)phenyl]acetamide;2-bromo-5-(trifluoromethyl)aniline;3-bromo-6-(trifluoromethyl)benzene-1,2-diamine;N-[2-bromo-5-(trifluoromethyl)phenyl]acetamide;5-bromo-8-(trifluoromethyl)quinoxaline;tert-butyl 2-[(3S,5S)-5-methylpiperidin-3-yl]acetate;tert-butyl 2-[(3S,5S)-5-methyl-1-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-yl]acetate;iron;methane;(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-amine;nitric acid;oxaldehyde

acetyl chloride;6-bromo-2-nitro-3-(trifluoromethyl)aniline;N-[6-bromo-2-nitro-3-(trifluoromethyl)phenyl]acetamide;2-bromo-5-(trifluoromethyl)aniline;3-bromo-6-(trifluoromethyl)benzene-1,2-diamine;N-[2-bromo-5-(trifluoromethyl)phenyl]acetamide;5-bromo-8-(trifluoromethyl)quinoxaline;tert-butyl 2-[(3S,5S)-5-methylpiperidin-3-yl]acetate;tert-butyl 2-[(3S,5S)-5-methyl-1-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-yl]acetate;iron;methane;(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-amine;nitric acid;oxaldehyde (PubChem CID 157065621) has the molecular formula C101H108Br6ClF24FeN19O16 and a molecular weight of 2870.77 g/mol. Its IUPAC name is acetyl chloride;6-bromo-2-nitro-3-(trifluoromethyl)aniline;N-[6-bromo-2-nitro-3-(trifluoromethyl)phenyl]acetamide;2-bromo-5-(trifluoromethyl)aniline;3-bromo-6-(trifluoromethyl)benzene-1,2-diamine;N-[2-bromo-5-(trifluoromethyl)phenyl]acetamide;5-bromo-8-(trifluoromethyl)quinoxaline;tert-butyl 2-[(3S,5S)-5-methylpiperidin-3-yl]acetate;tert-butyl 2-[(3S,5S)-5-methyl-1-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-yl]acetate;iron;methane;(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-amine;nitric acid;oxaldehyde.

Molecular Properties

• Compound Name: acetyl chloride;6-bromo-2-nitro-3-(trifluoromethyl)aniline;N-[6-bromo-2-nitro-3-(trifluoromethyl)phenyl]acetamide;2-bromo-5-(trifluoromethyl)aniline;3-bromo-6-(trifluoromethyl)benzene-1,2-diamine;N-[2-bromo-5-(trifluoromethyl)phenyl]acetamide;5-bromo-8-(trifluoromethyl)quinoxaline;tert-butyl 2-[(3S,5S)-5-methylpiperidin-3-yl]acetate;tert-butyl 2-[(3S,5S)-5-methyl-1-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-yl]acetate;iron;methane;(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-amine;nitric acid;oxaldehyde
• PubChem CID: 157065621
• Molecular Formula: C101H108Br6ClF24FeN19O16
• Molecular Weight: 2870.77 g/mol
• Exact Mass: 2863.20
• IUPAC Name: acetyl chloride;6-bromo-2-nitro-3-(trifluoromethyl)aniline;N-[6-bromo-2-nitro-3-(trifluoromethyl)phenyl]acetamide;2-bromo-5-(trifluoromethyl)aniline;3-bromo-6-(trifluoromethyl)benzene-1,2-diamine;N-[2-bromo-5-(trifluoromethyl)phenyl]acetamide;5-bromo-8-(trifluoromethyl)quinoxaline;tert-butyl 2-[(3S,5S)-5-methylpiperidin-3-yl]acetate;tert-butyl 2-[(3S,5S)-5-methyl-1-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-yl]acetate;iron;methane;(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-amine;nitric acid;oxaldehyde
• SMILES: C.CC(=O)Cl.CC(=O)Nc1c(Br)ccc(C(F)(F)F)c1[N+](=O)[O-].CC(=O)Nc1cc(C(F)(F)F)ccc1Br.C[C@@H]1CNC[C@H](CC(=O)OC(C)(C)C)C1.C[C@H]1C[C@@H](CC(=O)OC(C)(C)C)CN(c2ccc(C(F)(F)F)c3nccnc23)C1.C[C@H]1C[C@@H](N)CN(c2ccc(C(F)(F)F)c3nccnc23)C1.FC(F)(F)c1ccc(Br)c2nccnc12.Nc1c(Br)ccc(C(F)(F)F)c1N.Nc1c(Br)ccc(C(F)(F)F)c1[N+](=O)[O-].Nc1cc(C(F)(F)F)ccc1Br.O=CC=O.O=[N+]([O-])O.[Fe]
• InChI: InChI=1S/C21H26F3N3O2.C15H17F3N4.C12H23NO2.C9H6BrF3N2O3.C9H4BrF3N2.C9H7BrF3NO.C7H4BrF3N2O2.C7H6BrF3N2.C7H5BrF3N.C2H3ClO.C2H2O2.CH4.Fe.HNO3/c1-13-9-14(10-17(28)29-20(2,3)4)12-27(11-13)16-6-5-15(21(22,23)24)18-19(16)26-8-7-25-18;1-9-6-10(19)8-22(7-9)12-3-2-11(15(16,17)18)13-14(12)21-5-4-20-13;1-9-5-10(8-13-7-9)6-11(14)15-12(2,3)4;1-4(16)14-7-6(10)3-2-5(9(11,12)13)8(7)15(17)18;10-6-2-1-5(9(11,12)13)7-8(6)15-4-3-14-7;1-5(15)14-8-4-6(9(11,12)13)2-3-7(8)10;8-4-2-1-3(7(9,10)11)6(5(4)12)13(14)15;8-4-2-1-3(7(9,10)11)5(12)6(4)13;8-5-2-1-4(3-6(5)12)7(9,10)11;1-2(3)4;3-1-2-4;;;2-1(3)4/h5-8,13-14H,9-12H2,1-4H3;2-5,9-10H,6-8,19H2,1H3;9-10,13H,5-8H2,1-4H3;2-3H,1H3,(H,14,16);1-4H;2-4H,1H3,(H,14,15);1-2H,12H2;1-2H,12-13H2;1-3H,12H2;1H3;1-2H;1H4;;(H,2,3,4)/t13-,14-;9-,10+;9-,10-;;;;;;;;;;;/m000.........../s1
• InChIKey: DSSIZYYTSGAEES-PIXHONTNSA-N
• XLogP: 28.88
• TPSA: 537.61 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 29
• Rotatable Bonds: 11
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2870.77
LogP ≤ 5	28.88
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	29

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': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetyl chloride;6-bromo-2-nitro-3-(trifluoromethyl)aniline;N-[6-bromo-2-nitro-3-(trifluoromethyl)phenyl]acetamide;2-bromo-5-(trifluoromethyl)aniline;3-bromo-6-(trifluoromethyl)benzene-1,2-diamine;N-[2-bromo-5-(trifluoromethyl)phenyl]acetamide;5-bromo-8-(trifluoromethyl)quinoxaline;tert-butyl 2-[(3S,5S)-5-methylpiperidin-3-yl]acetate;tert-butyl 2-[(3S,5S)-5-methyl-1-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-yl]acetate;iron;methane;(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-amine;nitric acid;oxaldehyde?

The IUPAC name of acetyl chloride;6-bromo-2-nitro-3-(trifluoromethyl)aniline;N-[6-bromo-2-nitro-3-(trifluoromethyl)phenyl]acetamide;2-bromo-5-(trifluoromethyl)aniline;3-bromo-6-(trifluoromethyl)benzene-1,2-diamine;N-[2-bromo-5-(trifluoromethyl)phenyl]acetamide;5-bromo-8-(trifluoromethyl)quinoxaline;tert-butyl 2-[(3S,5S)-5-methylpiperidin-3-yl]acetate;tert-butyl 2-[(3S,5S)-5-methyl-1-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-yl]acetate;iron;methane;(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-amine;nitric acid;oxaldehyde (CID 157065621) is acetyl chloride;6-bromo-2-nitro-3-(trifluoromethyl)aniline;N-[6-bromo-2-nitro-3-(trifluoromethyl)phenyl]acetamide;2-bromo-5-(trifluoromethyl)aniline;3-bromo-6-(trifluoromethyl)benzene-1,2-diamine;N-[2-bromo-5-(trifluoromethyl)phenyl]acetamide;5-bromo-8-(trifluoromethyl)quinoxaline;tert-butyl 2-[(3S,5S)-5-methylpiperidin-3-yl]acetate;tert-butyl 2-[(3S,5S)-5-methyl-1-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-yl]acetate;iron;methane;(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-amine;nitric acid;oxaldehyde.

What is the SMILES notation for acetyl chloride;6-bromo-2-nitro-3-(trifluoromethyl)aniline;N-[6-bromo-2-nitro-3-(trifluoromethyl)phenyl]acetamide;2-bromo-5-(trifluoromethyl)aniline;3-bromo-6-(trifluoromethyl)benzene-1,2-diamine;N-[2-bromo-5-(trifluoromethyl)phenyl]acetamide;5-bromo-8-(trifluoromethyl)quinoxaline;tert-butyl 2-[(3S,5S)-5-methylpiperidin-3-yl]acetate;tert-butyl 2-[(3S,5S)-5-methyl-1-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-yl]acetate;iron;methane;(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-amine;nitric acid;oxaldehyde?

The canonical SMILES for acetyl chloride;6-bromo-2-nitro-3-(trifluoromethyl)aniline;N-[6-bromo-2-nitro-3-(trifluoromethyl)phenyl]acetamide;2-bromo-5-(trifluoromethyl)aniline;3-bromo-6-(trifluoromethyl)benzene-1,2-diamine;N-[2-bromo-5-(trifluoromethyl)phenyl]acetamide;5-bromo-8-(trifluoromethyl)quinoxaline;tert-butyl 2-[(3S,5S)-5-methylpiperidin-3-yl]acetate;tert-butyl 2-[(3S,5S)-5-methyl-1-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-yl]acetate;iron;methane;(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-amine;nitric acid;oxaldehyde is C.CC(=O)Cl.CC(=O)Nc1c(Br)ccc(C(F)(F)F)c1[N+](=O)[O-].CC(=O)Nc1cc(C(F)(F)F)ccc1Br.C[C@@H]1CNC[C@H](CC(=O)OC(C)(C)C)C1.C[C@H]1C[C@@H](CC(=O)OC(C)(C)C)CN(c2ccc(C(F)(F)F)c3nccnc23)C1.C[C@H]1C[C@@H](N)CN(c2ccc(C(F)(F)F)c3nccnc23)C1.FC(F)(F)c1ccc(Br)c2nccnc12.Nc1c(Br)ccc(C(F)(F)F)c1N.Nc1c(Br)ccc(C(F)(F)F)c1[N+](=O)[O-].Nc1cc(C(F)(F)F)ccc1Br.O=CC=O.O=[N+]([O-])O.[Fe].

What is the InChIKey of acetyl chloride;6-bromo-2-nitro-3-(trifluoromethyl)aniline;N-[6-bromo-2-nitro-3-(trifluoromethyl)phenyl]acetamide;2-bromo-5-(trifluoromethyl)aniline;3-bromo-6-(trifluoromethyl)benzene-1,2-diamine;N-[2-bromo-5-(trifluoromethyl)phenyl]acetamide;5-bromo-8-(trifluoromethyl)quinoxaline;tert-butyl 2-[(3S,5S)-5-methylpiperidin-3-yl]acetate;tert-butyl 2-[(3S,5S)-5-methyl-1-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-yl]acetate;iron;methane;(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-amine;nitric acid;oxaldehyde?

The InChIKey is DSSIZYYTSGAEES-PIXHONTNSA-N. The full InChI is InChI=1S/C21H26F3N3O2.C15H17F3N4.C12H23NO2.C9H6BrF3N2O3.C9H4BrF3N2.C9H7BrF3NO.C7H4BrF3N2O2.C7H6BrF3N2.C7H5BrF3N.C2H3ClO.C2H2O2.CH4.Fe.HNO3/c1-13-9-14(10-17(28)29-20(2,3)4)12-27(11-13)16-6-5-15(21(22,23)24)18-19(16)26-8-7-25-18;1-9-6-10(19)8-22(7-9)12-3-2-11(15(16,17)18)13-14(12)21-5-4-20-13;1-9-5-10(8-13-7-9)6-11(14)15-12(2,3)4;1-4(16)14-7-6(10)3-2-5(9(11,12)13)8(7)15(17)18;10-6-2-1-5(9(11,12)13)7-8(6)15-4-3-14-7;1-5(15)14-8-4-6(9(11,12)13)2-3-7(8)10;8-4-2-1-3(7(9,10)11)6(5(4)12)13(14)15;8-4-2-1-3(7(9,10)11)5(12)6(4)13;8-5-2-1-4(3-6(5)12)7(9,10)11;1-2(3)4;3-1-2-4;;;2-1(3)4/h5-8,13-14H,9-12H2,1-4H3;2-5,9-10H,6-8,19H2,1H3;9-10,13H,5-8H2,1-4H3;2-3H,1H3,(H,14,16);1-4H;2-4H,1H3,(H,14,15);1-2H,12H2;1-2H,12-13H2;1-3H,12H2;1H3;1-2H;1H4;;(H,2,3,4)/t13-,14-;9-,10+;9-,10-;;;;;;;;;;;/m000.........../s1.

What are the key properties of acetyl chloride;6-bromo-2-nitro-3-(trifluoromethyl)aniline;N-[6-bromo-2-nitro-3-(trifluoromethyl)phenyl]acetamide;2-bromo-5-(trifluoromethyl)aniline;3-bromo-6-(trifluoromethyl)benzene-1,2-diamine;N-[2-bromo-5-(trifluoromethyl)phenyl]acetamide;5-bromo-8-(trifluoromethyl)quinoxaline;tert-butyl 2-[(3S,5S)-5-methylpiperidin-3-yl]acetate;tert-butyl 2-[(3S,5S)-5-methyl-1-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-yl]acetate;iron;methane;(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-amine;nitric acid;oxaldehyde?

acetyl chloride;6-bromo-2-nitro-3-(trifluoromethyl)aniline;N-[6-bromo-2-nitro-3-(trifluoromethyl)phenyl]acetamide;2-bromo-5-(trifluoromethyl)aniline;3-bromo-6-(trifluoromethyl)benzene-1,2-diamine;N-[2-bromo-5-(trifluoromethyl)phenyl]acetamide;5-bromo-8-(trifluoromethyl)quinoxaline;tert-butyl 2-[(3S,5S)-5-methylpiperidin-3-yl]acetate;tert-butyl 2-[(3S,5S)-5-methyl-1-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-yl]acetate;iron;methane;(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-amine;nitric acid;oxaldehyde has a molecular weight of 2870.77 g/mol, XLogP of 28.88, 11 rotatable bonds, 9 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for acetyl chloride;6-bromo-2-nitro-3-(trifluoromethyl)aniline;N-[6-bromo-2-nitro-3-(trifluoromethyl)phenyl]acetamide;2-bromo-5-(trifluoromethyl)aniline;3-bromo-6-(trifluoromethyl)benzene-1,2-diamine;N-[2-bromo-5-(trifluoromethyl)phenyl]acetamide;5-bromo-8-(trifluoromethyl)quinoxaline;tert-butyl 2-[(3S,5S)-5-methylpiperidin-3-yl]acetate;tert-butyl 2-[(3S,5S)-5-methyl-1-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-yl]acetate;iron;methane;(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-amine;nitric acid;oxaldehyde is sourced from PubChem (CID 157065621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).