1-[aziridin-1-yl-[2,2,2-trifluoro-1-[3-[3-(4-fluorophenyl)phenoxy]-4-nitrophenyl]ethoxy]phosphoryl]aziridine;2-bromo-N-[(2-bromoethylamino)-[2,2,2-trifluoro-1-[3-[3-(4-fluorophenyl)phenoxy]-4-nitrophenyl]ethoxy]phosphoryl]ethanamine;3-bromophenol;3-fluoro-4-nitrobenzaldehyde;(4-fluorophenyl)boronic acid;3-(4-fluorophenyl)phenol;3-[3-(4-fluorophenyl)phenoxy]-4-nitrobenzaldehyde;2,2,2-trifluoro-1-[3-[3-(4-fluorophenyl)phenoxy]-4-nitrophenyl]ethanol

C118H91BBr3F16N9O25P2 — CID 167577176

About 1-[aziridin-1-yl-[2,2,2-trifluoro-1-[3-[3-(4-fluorophenyl)phenoxy]-4-nitrophenyl]ethoxy]phosphoryl]aziridine;2-bromo-N-[(2-bromoethylamino)-[2,2,2-trifluoro-1-[3-[3-(4-fluorophenyl)phenoxy]-4-nitrophenyl]ethoxy]phosphoryl]ethanamine;3-bromophenol;3-fluoro-4-nitrobenzaldehyde;(4-fluorophenyl)boronic acid;3-(4-fluorophenyl)phenol;3-[3-(4-fluorophenyl)phenoxy]-4-nitrobenzaldehyde;2,2,2-trifluoro-1-[3-[3-(4-fluorophenyl)phenoxy]-4-nitrophenyl]ethanol

1-[aziridin-1-yl-[2,2,2-trifluoro-1-[3-[3-(4-fluorophenyl)phenoxy]-4-nitrophenyl]ethoxy]phosphoryl]aziridine;2-bromo-N-[(2-bromoethylamino)-[2,2,2-trifluoro-1-[3-[3-(4-fluorophenyl)phenoxy]-4-nitrophenyl]ethoxy]phosphoryl]ethanamine;3-bromophenol;3-fluoro-4-nitrobenzaldehyde;(4-fluorophenyl)boronic acid;3-(4-fluorophenyl)phenol;3-[3-(4-fluorophenyl)phenoxy]-4-nitrobenzaldehyde;2,2,2-trifluoro-1-[3-[3-(4-fluorophenyl)phenoxy]-4-nitrophenyl]ethanol (PubChem CID 167577176) has the molecular formula C118H91BBr3F16N9O25P2 and a molecular weight of 2651.50 g/mol. Its IUPAC name is 1-[aziridin-1-yl-[2,2,2-trifluoro-1-[3-[3-(4-fluorophenyl)phenoxy]-4-nitrophenyl]ethoxy]phosphoryl]aziridine;2-bromo-N-[(2-bromoethylamino)-[2,2,2-trifluoro-1-[3-[3-(4-fluorophenyl)phenoxy]-4-nitrophenyl]ethoxy]phosphoryl]ethanamine;3-bromophenol;3-fluoro-4-nitrobenzaldehyde;(4-fluorophenyl)boronic acid;3-(4-fluorophenyl)phenol;3-[3-(4-fluorophenyl)phenoxy]-4-nitrobenzaldehyde;2,2,2-trifluoro-1-[3-[3-(4-fluorophenyl)phenoxy]-4-nitrophenyl]ethanol.

Molecular Properties

• Compound Name: 1-[aziridin-1-yl-[2,2,2-trifluoro-1-[3-[3-(4-fluorophenyl)phenoxy]-4-nitrophenyl]ethoxy]phosphoryl]aziridine;2-bromo-N-[(2-bromoethylamino)-[2,2,2-trifluoro-1-[3-[3-(4-fluorophenyl)phenoxy]-4-nitrophenyl]ethoxy]phosphoryl]ethanamine;3-bromophenol;3-fluoro-4-nitrobenzaldehyde;(4-fluorophenyl)boronic acid;3-(4-fluorophenyl)phenol;3-[3-(4-fluorophenyl)phenoxy]-4-nitrobenzaldehyde;2,2,2-trifluoro-1-[3-[3-(4-fluorophenyl)phenoxy]-4-nitrophenyl]ethanol
• PubChem CID: 167577176
• Molecular Formula: C118H91BBr3F16N9O25P2
• Molecular Weight: 2651.50 g/mol
• Exact Mass: 2647.30
• IUPAC Name: 1-[aziridin-1-yl-[2,2,2-trifluoro-1-[3-[3-(4-fluorophenyl)phenoxy]-4-nitrophenyl]ethoxy]phosphoryl]aziridine;2-bromo-N-[(2-bromoethylamino)-[2,2,2-trifluoro-1-[3-[3-(4-fluorophenyl)phenoxy]-4-nitrophenyl]ethoxy]phosphoryl]ethanamine;3-bromophenol;3-fluoro-4-nitrobenzaldehyde;(4-fluorophenyl)boronic acid;3-(4-fluorophenyl)phenol;3-[3-(4-fluorophenyl)phenoxy]-4-nitrobenzaldehyde;2,2,2-trifluoro-1-[3-[3-(4-fluorophenyl)phenoxy]-4-nitrophenyl]ethanol
• SMILES: O=Cc1ccc([N+](=O)[O-])c(F)c1.O=Cc1ccc([N+](=O)[O-])c(Oc2cccc(-c3ccc(F)cc3)c2)c1.O=[N+]([O-])c1ccc(C(O)C(F)(F)F)cc1Oc1cccc(-c2ccc(F)cc2)c1.O=[N+]([O-])c1ccc(C(OP(=O)(N2CC2)N2CC2)C(F)(F)F)cc1Oc1cccc(-c2ccc(F)cc2)c1.O=[N+]([O-])c1ccc(C(OP(=O)(NCCBr)NCCBr)C(F)(F)F)cc1Oc1cccc(-c2ccc(F)cc2)c1.OB(O)c1ccc(F)cc1.Oc1cccc(-c2ccc(F)cc2)c1.Oc1cccc(Br)c1
• InChI: InChI=1S/C24H22Br2F4N3O5P.C24H20F4N3O5P.C20H13F4NO4.C19H12FNO4.C12H9FO.C7H4FNO3.C6H6BFO2.C6H5BrO/c25-10-12-31-39(36,32-13-11-26)38-23(24(28,29)30)18-6-9-21(33(34)35)22(15-18)37-20-3-1-2-17(14-20)16-4-7-19(27)8-5-16;25-19-7-4-16(5-8-19)17-2-1-3-20(14-17)35-22-15-18(6-9-21(22)31(32)33)23(24(26,27)28)36-37(34,29-10-11-29)30-12-13-30;21-15-7-4-12(5-8-15)13-2-1-3-16(10-13)29-18-11-14(19(26)20(22,23)24)6-9-17(18)25(27)28;20-16-7-5-14(6-8-16)15-2-1-3-17(11-15)25-19-10-13(12-22)4-9-18(19)21(23)24;13-11-6-4-9(5-7-11)10-2-1-3-12(14)8-10;8-6-3-5(4-10)1-2-7(6)9(11)12;8-6-3-1-5(2-4-6)7(9)10;7-5-2-1-3-6(8)4-5/h1-9,14-15,23H,10-13H2,(H2,31,32,36);1-9,14-15,23H,10-13H2;1-11,19,26H;1-12H;1-8,14H;1-4H;1-4,9-10H;1-4,8H
• InChIKey: GRURBVUDKQBQOG-UHFFFAOYSA-N
• XLogP: 31.64
• TPSA: 470.59 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 25
• Rotatable Bonds: 36
• Heavy Atoms: 174
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2651.50
LogP ≤ 5	31.64
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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-[aziridin-1-yl-[2,2,2-trifluoro-1-[3-[3-(4-fluorophenyl)phenoxy]-4-nitrophenyl]ethoxy]phosphoryl]aziridine;2-bromo-N-[(2-bromoethylamino)-[2,2,2-trifluoro-1-[3-[3-(4-fluorophenyl)phenoxy]-4-nitrophenyl]ethoxy]phosphoryl]ethanamine;3-bromophenol;3-fluoro-4-nitrobenzaldehyde;(4-fluorophenyl)boronic acid;3-(4-fluorophenyl)phenol;3-[3-(4-fluorophenyl)phenoxy]-4-nitrobenzaldehyde;2,2,2-trifluoro-1-[3-[3-(4-fluorophenyl)phenoxy]-4-nitrophenyl]ethanol?

The IUPAC name of 1-[aziridin-1-yl-[2,2,2-trifluoro-1-[3-[3-(4-fluorophenyl)phenoxy]-4-nitrophenyl]ethoxy]phosphoryl]aziridine;2-bromo-N-[(2-bromoethylamino)-[2,2,2-trifluoro-1-[3-[3-(4-fluorophenyl)phenoxy]-4-nitrophenyl]ethoxy]phosphoryl]ethanamine;3-bromophenol;3-fluoro-4-nitrobenzaldehyde;(4-fluorophenyl)boronic acid;3-(4-fluorophenyl)phenol;3-[3-(4-fluorophenyl)phenoxy]-4-nitrobenzaldehyde;2,2,2-trifluoro-1-[3-[3-(4-fluorophenyl)phenoxy]-4-nitrophenyl]ethanol (CID 167577176) is 1-[aziridin-1-yl-[2,2,2-trifluoro-1-[3-[3-(4-fluorophenyl)phenoxy]-4-nitrophenyl]ethoxy]phosphoryl]aziridine;2-bromo-N-[(2-bromoethylamino)-[2,2,2-trifluoro-1-[3-[3-(4-fluorophenyl)phenoxy]-4-nitrophenyl]ethoxy]phosphoryl]ethanamine;3-bromophenol;3-fluoro-4-nitrobenzaldehyde;(4-fluorophenyl)boronic acid;3-(4-fluorophenyl)phenol;3-[3-(4-fluorophenyl)phenoxy]-4-nitrobenzaldehyde;2,2,2-trifluoro-1-[3-[3-(4-fluorophenyl)phenoxy]-4-nitrophenyl]ethanol.

What is the SMILES notation for 1-[aziridin-1-yl-[2,2,2-trifluoro-1-[3-[3-(4-fluorophenyl)phenoxy]-4-nitrophenyl]ethoxy]phosphoryl]aziridine;2-bromo-N-[(2-bromoethylamino)-[2,2,2-trifluoro-1-[3-[3-(4-fluorophenyl)phenoxy]-4-nitrophenyl]ethoxy]phosphoryl]ethanamine;3-bromophenol;3-fluoro-4-nitrobenzaldehyde;(4-fluorophenyl)boronic acid;3-(4-fluorophenyl)phenol;3-[3-(4-fluorophenyl)phenoxy]-4-nitrobenzaldehyde;2,2,2-trifluoro-1-[3-[3-(4-fluorophenyl)phenoxy]-4-nitrophenyl]ethanol?

The canonical SMILES for 1-[aziridin-1-yl-[2,2,2-trifluoro-1-[3-[3-(4-fluorophenyl)phenoxy]-4-nitrophenyl]ethoxy]phosphoryl]aziridine;2-bromo-N-[(2-bromoethylamino)-[2,2,2-trifluoro-1-[3-[3-(4-fluorophenyl)phenoxy]-4-nitrophenyl]ethoxy]phosphoryl]ethanamine;3-bromophenol;3-fluoro-4-nitrobenzaldehyde;(4-fluorophenyl)boronic acid;3-(4-fluorophenyl)phenol;3-[3-(4-fluorophenyl)phenoxy]-4-nitrobenzaldehyde;2,2,2-trifluoro-1-[3-[3-(4-fluorophenyl)phenoxy]-4-nitrophenyl]ethanol is O=Cc1ccc([N+](=O)[O-])c(F)c1.O=Cc1ccc([N+](=O)[O-])c(Oc2cccc(-c3ccc(F)cc3)c2)c1.O=[N+]([O-])c1ccc(C(O)C(F)(F)F)cc1Oc1cccc(-c2ccc(F)cc2)c1.O=[N+]([O-])c1ccc(C(OP(=O)(N2CC2)N2CC2)C(F)(F)F)cc1Oc1cccc(-c2ccc(F)cc2)c1.O=[N+]([O-])c1ccc(C(OP(=O)(NCCBr)NCCBr)C(F)(F)F)cc1Oc1cccc(-c2ccc(F)cc2)c1.OB(O)c1ccc(F)cc1.Oc1cccc(-c2ccc(F)cc2)c1.Oc1cccc(Br)c1.

What is the InChIKey of 1-[aziridin-1-yl-[2,2,2-trifluoro-1-[3-[3-(4-fluorophenyl)phenoxy]-4-nitrophenyl]ethoxy]phosphoryl]aziridine;2-bromo-N-[(2-bromoethylamino)-[2,2,2-trifluoro-1-[3-[3-(4-fluorophenyl)phenoxy]-4-nitrophenyl]ethoxy]phosphoryl]ethanamine;3-bromophenol;3-fluoro-4-nitrobenzaldehyde;(4-fluorophenyl)boronic acid;3-(4-fluorophenyl)phenol;3-[3-(4-fluorophenyl)phenoxy]-4-nitrobenzaldehyde;2,2,2-trifluoro-1-[3-[3-(4-fluorophenyl)phenoxy]-4-nitrophenyl]ethanol?

The InChIKey is GRURBVUDKQBQOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Br2F4N3O5P.C24H20F4N3O5P.C20H13F4NO4.C19H12FNO4.C12H9FO.C7H4FNO3.C6H6BFO2.C6H5BrO/c25-10-12-31-39(36,32-13-11-26)38-23(24(28,29)30)18-6-9-21(33(34)35)22(15-18)37-20-3-1-2-17(14-20)16-4-7-19(27)8-5-16;25-19-7-4-16(5-8-19)17-2-1-3-20(14-17)35-22-15-18(6-9-21(22)31(32)33)23(24(26,27)28)36-37(34,29-10-11-29)30-12-13-30;21-15-7-4-12(5-8-15)13-2-1-3-16(10-13)29-18-11-14(19(26)20(22,23)24)6-9-17(18)25(27)28;20-16-7-5-14(6-8-16)15-2-1-3-17(11-15)25-19-10-13(12-22)4-9-18(19)21(23)24;13-11-6-4-9(5-7-11)10-2-1-3-12(14)8-10;8-6-3-5(4-10)1-2-7(6)9(11)12;8-6-3-1-5(2-4-6)7(9)10;7-5-2-1-3-6(8)4-5/h1-9,14-15,23H,10-13H2,(H2,31,32,36);1-9,14-15,23H,10-13H2;1-11,19,26H;1-12H;1-8,14H;1-4H;1-4,9-10H;1-4,8H.

What are the key properties of 1-[aziridin-1-yl-[2,2,2-trifluoro-1-[3-[3-(4-fluorophenyl)phenoxy]-4-nitrophenyl]ethoxy]phosphoryl]aziridine;2-bromo-N-[(2-bromoethylamino)-[2,2,2-trifluoro-1-[3-[3-(4-fluorophenyl)phenoxy]-4-nitrophenyl]ethoxy]phosphoryl]ethanamine;3-bromophenol;3-fluoro-4-nitrobenzaldehyde;(4-fluorophenyl)boronic acid;3-(4-fluorophenyl)phenol;3-[3-(4-fluorophenyl)phenoxy]-4-nitrobenzaldehyde;2,2,2-trifluoro-1-[3-[3-(4-fluorophenyl)phenoxy]-4-nitrophenyl]ethanol?

1-[aziridin-1-yl-[2,2,2-trifluoro-1-[3-[3-(4-fluorophenyl)phenoxy]-4-nitrophenyl]ethoxy]phosphoryl]aziridine;2-bromo-N-[(2-bromoethylamino)-[2,2,2-trifluoro-1-[3-[3-(4-fluorophenyl)phenoxy]-4-nitrophenyl]ethoxy]phosphoryl]ethanamine;3-bromophenol;3-fluoro-4-nitrobenzaldehyde;(4-fluorophenyl)boronic acid;3-(4-fluorophenyl)phenol;3-[3-(4-fluorophenyl)phenoxy]-4-nitrobenzaldehyde;2,2,2-trifluoro-1-[3-[3-(4-fluorophenyl)phenoxy]-4-nitrophenyl]ethanol has a molecular weight of 2651.50 g/mol, XLogP of 31.64, 36 rotatable bonds, 7 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[aziridin-1-yl-[2,2,2-trifluoro-1-[3-[3-(4-fluorophenyl)phenoxy]-4-nitrophenyl]ethoxy]phosphoryl]aziridine;2-bromo-N-[(2-bromoethylamino)-[2,2,2-trifluoro-1-[3-[3-(4-fluorophenyl)phenoxy]-4-nitrophenyl]ethoxy]phosphoryl]ethanamine;3-bromophenol;3-fluoro-4-nitrobenzaldehyde;(4-fluorophenyl)boronic acid;3-(4-fluorophenyl)phenol;3-[3-(4-fluorophenyl)phenoxy]-4-nitrobenzaldehyde;2,2,2-trifluoro-1-[3-[3-(4-fluorophenyl)phenoxy]-4-nitrophenyl]ethanol is sourced from PubChem (CID 167577176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).