1-[aziridin-1-yl-[1-[3-[4-(2,4-difluorophenyl)phenoxy]-4-nitrophenyl]-2,2,2-trifluoroethoxy]phosphoryl]aziridine;2-bromo-N-[(2-bromoethylamino)-[1-[3-[4-(2,4-difluorophenyl)phenoxy]-4-nitrophenyl]-2,2,2-trifluoroethoxy]phosphoryl]ethanamine;4-(2,4-difluorophenyl)phenol;3-[4-(2,4-difluorophenyl)phenoxy]-4-nitrobenzaldehyde;1-[3-[4-(2,4-difluorophenyl)phenoxy]-4-nitrophenyl]ethanol;3-fluoro-4-nitrobenzaldehyde

C106H78Br2F17N9O22P2 — CID 167680899

IUPAC1-[aziridin-1-yl-[1-[3-[4-(2,4-difluorophenyl)phenoxy]-4-nitrophenyl]-2,2,2-trifluoroethoxy]phosphoryl]aziridine;2-bromo-N-[(2-bromoethylamino)-[1-[3-[4-(2,4-difluorophenyl)phenoxy]-4-nitrophenyl]-2,2,2-trifluoroethoxy]phosphoryl]ethanamine;4-(2,4-difluorophenyl)phenol;3-[4-(2,4-difluorophenyl)phenoxy]-4-nitrobenzaldehyde;1-[3-[4-(2,4-difluorophenyl)phenoxy]-4-nitrophenyl]ethanol;3-fluoro-4-nitrobenzaldehyde
SMILESCC(O)c1ccc([N+](=O)[O-])c(Oc2ccc(-c3ccc(F)cc3F)cc2)c1.O=Cc1ccc([N+](=O)[O-])c(F)c1.O=Cc1ccc([N+](=O)[O-])c(Oc2ccc(-c3ccc(F)cc3F)cc2)c1.O=[N+]([O-])c1ccc(C(OP(=O)(N2CC2)N2CC2)C(F)(F)F)cc1Oc1ccc(-c2ccc(F)cc2F)cc1.O=[N+]([O-])c1ccc(C(OP(=O)(NCCBr)NCCBr)C(F)(F)F)cc1Oc1ccc(-c2ccc(F)cc2F)cc1.Oc1ccc(-c2ccc(F)cc2F)cc1
InChIInChI=1S/C24H21Br2F5N3O5P.C24H19F5N3O5P.C20H15F2NO4.C19H11F2NO4.C12H8F2O.C7H4FNO3/c25-9-11-32-40(37,33-12-10-26)39-23(24(29,30)31)16-3-8-21(34(35)36)22(13-16)38-18-5-1-15(2-6-18)19-7-4-17(27)14-20(19)28;25-17-4-7-19(20(26)14-17)15-1-5-18(6-2-15)36-22-13-16(3-8-21(22)32(33)34)23(24(27,28)29)37-38(35,30-9-10-30)31-11-12-31;1-12(24)14-4-9-19(23(25)26)20(10-14)27-16-6-2-13(3-7-16)17-8-5-15(21)11-18(17)22;20-14-4-7-16(17(21)10-14)13-2-5-15(6-3-13)26-19-9-12(11-23)1-8-18(19)22(24)25;13-9-3-6-11(12(14)7-9)8-1-4-10(15)5-2-8;8-6-3-5(4-10)1-2-7(6)9(11)12/h1-8,13-14,23H,9-12H2,(H2,32,33,37);1-8,13-14,23H,9-12H2;2-12,24H,1H3;1-11H;1-7,15H;1-4H
InChIKeyVNHLUMXMKOPUGT-UHFFFAOYSA-N
MW2374.55 g/mol
LogP30.14
Rot. Bonds35

About 1-[aziridin-1-yl-[1-[3-[4-(2,4-difluorophenyl)phenoxy]-4-nitrophenyl]-2,2,2-trifluoroethoxy]phosphoryl]aziridine;2-bromo-N-[(2-bromoethylamino)-[1-[3-[4-(2,4-difluorophenyl)phenoxy]-4-nitrophenyl]-2,2,2-trifluoroethoxy]phosphoryl]ethanamine;4-(2,4-difluorophenyl)phenol;3-[4-(2,4-difluorophenyl)phenoxy]-4-nitrobenzaldehyde;1-[3-[4-(2,4-difluorophenyl)phenoxy]-4-nitrophenyl]ethanol;3-fluoro-4-nitrobenzaldehyde

1-[aziridin-1-yl-[1-[3-[4-(2,4-difluorophenyl)phenoxy]-4-nitrophenyl]-2,2,2-trifluoroethoxy]phosphoryl]aziridine;2-bromo-N-[(2-bromoethylamino)-[1-[3-[4-(2,4-difluorophenyl)phenoxy]-4-nitrophenyl]-2,2,2-trifluoroethoxy]phosphoryl]ethanamine;4-(2,4-difluorophenyl)phenol;3-[4-(2,4-difluorophenyl)phenoxy]-4-nitrobenzaldehyde;1-[3-[4-(2,4-difluorophenyl)phenoxy]-4-nitrophenyl]ethanol;3-fluoro-4-nitrobenzaldehyde (PubChem CID 167680899) has the molecular formula C106H78Br2F17N9O22P2 and a molecular weight of 2374.55 g/mol. Its IUPAC name is 1-[aziridin-1-yl-[1-[3-[4-(2,4-difluorophenyl)phenoxy]-4-nitrophenyl]-2,2,2-trifluoroethoxy]phosphoryl]aziridine;2-bromo-N-[(2-bromoethylamino)-[1-[3-[4-(2,4-difluorophenyl)phenoxy]-4-nitrophenyl]-2,2,2-trifluoroethoxy]phosphoryl]ethanamine;4-(2,4-difluorophenyl)phenol;3-[4-(2,4-difluorophenyl)phenoxy]-4-nitrobenzaldehyde;1-[3-[4-(2,4-difluorophenyl)phenoxy]-4-nitrophenyl]ethanol;3-fluoro-4-nitrobenzaldehyde.

Molecular Properties

Compound Name1-[aziridin-1-yl-[1-[3-[4-(2,4-difluorophenyl)phenoxy]-4-nitrophenyl]-2,2,2-trifluoroethoxy]phosphoryl]aziridine;2-bromo-N-[(2-bromoethylamino)-[1-[3-[4-(2,4-difluorophenyl)phenoxy]-4-nitrophenyl]-2,2,2-trifluoroethoxy]phosphoryl]ethanamine;4-(2,4-difluorophenyl)phenol;3-[4-(2,4-difluorophenyl)phenoxy]-4-nitrobenzaldehyde;1-[3-[4-(2,4-difluorophenyl)phenoxy]-4-nitrophenyl]ethanol;3-fluoro-4-nitrobenzaldehyde
PubChem CID167680899
Molecular FormulaC106H78Br2F17N9O22P2
Molecular Weight2374.55 g/mol
Exact Mass2371.28
IUPAC Name1-[aziridin-1-yl-[1-[3-[4-(2,4-difluorophenyl)phenoxy]-4-nitrophenyl]-2,2,2-trifluoroethoxy]phosphoryl]aziridine;2-bromo-N-[(2-bromoethylamino)-[1-[3-[4-(2,4-difluorophenyl)phenoxy]-4-nitrophenyl]-2,2,2-trifluoroethoxy]phosphoryl]ethanamine;4-(2,4-difluorophenyl)phenol;3-[4-(2,4-difluorophenyl)phenoxy]-4-nitrobenzaldehyde;1-[3-[4-(2,4-difluorophenyl)phenoxy]-4-nitrophenyl]ethanol;3-fluoro-4-nitrobenzaldehyde
SMILESCC(O)c1ccc([N+](=O)[O-])c(Oc2ccc(-c3ccc(F)cc3F)cc2)c1.O=Cc1ccc([N+](=O)[O-])c(F)c1.O=Cc1ccc([N+](=O)[O-])c(Oc2ccc(-c3ccc(F)cc3F)cc2)c1.O=[N+]([O-])c1ccc(C(OP(=O)(N2CC2)N2CC2)C(F)(F)F)cc1Oc1ccc(-c2ccc(F)cc2F)cc1.O=[N+]([O-])c1ccc(C(OP(=O)(NCCBr)NCCBr)C(F)(F)F)cc1Oc1ccc(-c2ccc(F)cc2F)cc1.Oc1ccc(-c2ccc(F)cc2F)cc1
InChIInChI=1S/C24H21Br2F5N3O5P.C24H19F5N3O5P.C20H15F2NO4.C19H11F2NO4.C12H8F2O.C7H4FNO3/c25-9-11-32-40(37,33-12-10-26)39-23(24(29,30)31)16-3-8-21(34(35)36)22(13-16)38-18-5-1-15(2-6-18)19-7-4-17(27)14-20(19)28;25-17-4-7-19(20(26)14-17)15-1-5-18(6-2-15)36-22-13-16(3-8-21(22)32(33)34)23(24(27,28)29)37-38(35,30-9-10-30)31-11-12-31;1-12(24)14-4-9-19(23(25)26)20(10-14)27-16-6-2-13(3-7-16)17-8-5-15(21)11-18(17)22;20-14-4-7-16(17(21)10-14)13-2-5-15(6-3-13)26-19-9-12(11-23)1-8-18(19)22(24)25;13-9-3-6-11(12(14)7-9)8-1-4-10(15)5-2-8;8-6-3-5(4-10)1-2-7(6)9(11)12/h1-8,13-14,23H,9-12H2,(H2,32,33,37);1-8,13-14,23H,9-12H2;2-12,24H,1H3;1-11H;1-7,15H;1-4H
InChIKeyVNHLUMXMKOPUGT-UHFFFAOYSA-N
XLogP30.14
TPSA409.90 Ų
H-Bond Donors4
H-Bond Acceptors22
Rotatable Bonds35
Heavy Atoms158
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002374.55
LogP ≤ 530.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 1-[aziridin-1-yl-[1-[3-[4-(2,4-difluorophenyl)phenoxy]-4-nitrophenyl]-2,2,2-trifluoroethoxy]phosphoryl]aziridine;2-bromo-N-[(2-bromoethylamino)-[1-[3-[4-(2,4-difluorophenyl)phenoxy]-4-nitrophenyl]-2,2,2-trifluoroethoxy]phosphoryl]ethanamine;4-(2,4-difluorophenyl)phenol;3-[4-(2,4-difluorophenyl)phenoxy]-4-nitrobenzaldehyde;1-[3-[4-(2,4-difluorophenyl)phenoxy]-4-nitrophenyl]ethanol;3-fluoro-4-nitrobenzaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
2-bromo-N-[(2-bromoethylamino)-[1-[3-[4-(4-fluorophenyl)phenoxy]-4-nitrophenyl]ethoxy]phosphoryl]ethanamine
CID 165007170
3-(5-acetyl-2-nitrophenoxy)-N,N-dimethylbenzamide;3-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]-N,N-dimethylbenzamide;3-[5-[1-bis(2-bromoethylamino)phosphoryloxyethyl]-2-nitrophenoxy]-N,N-dimethylbenzamide;3-fluoro-4-nitrobenzoic acid;1-(3-fluoro-4-nitrophenyl)ethanone;3-hydroxy-N,N-dimethylbenzamide;3-[5-(1-hydroxyethyl)-2-nitrophenoxy]-N,N-dimethylbenzamide;oxosilver;silver
CID 165083234
5-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]-2-(4-methylphenyl)pyridine;2-bromo-N-[(2-bromoethylamino)-[1-[3-[[6-(4-methylphenyl)-3-pyridinyl]oxy]-4-nitrophenyl]ethoxy]phosphoryl]ethanamine
CID 165107027
1-[aziridin-1-yl-[[3,5-difluoro-4-[[4-nitro-3-[4-(trifluoromethyl)phenoxy]phenyl]methoxy]phenyl]methoxy]phosphoryl]aziridine;2-bromo-N-[(2-bromoethylamino)-[[3,5-difluoro-4-[[4-nitro-3-[4-(trifluoromethyl)phenoxy]phenyl]methoxy]phenyl]methoxy]phosphoryl]ethanamine;[3,5-difluoro-4-[[4-nitro-3-[4-(trifluoromethyl)phenoxy]phenyl]methoxy]phenyl]methanol
CID 165050340
2-bromo-N-[(2-bromoethylamino)-[1-[3-[[6-(4-fluorophenyl)-3-pyridinyl]oxy]-4-nitrophenyl]ethoxy]phosphoryl]ethanamine
CID 165095260
1-[aziridin-1-yl-[1-[3-[4-(2-methylphenyl)phenoxy]-4-nitrophenyl]ethoxy]phosphoryl]aziridine
CID 134259047
[4-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]-2,2,2-trifluoroethyl]-2-nitrophenoxy]phenyl]-[4-(trifluoromethyl)piperidin-1-yl]methanone
CID 164741305
5-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]-2,2,2-trifluoroethyl]-2-nitrophenoxy]-1-methylindazole
CID 167001763
6-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]-2,2,2-trifluoroethyl]-2-nitrophenoxy]quinoline
CID 167001923
1-[aziridin-1-yl-[[3-[3-fluoro-4-(4-methylphenyl)phenoxy]-4-nitrophenyl]methoxy]phosphoryl]aziridine
CID 167627269
(2S)-1-bromo-N-[[[(2S)-1-bromopropan-2-yl]amino]-[(1R)-2,2,2-trifluoro-1-(3-fluoro-4-nitrophenyl)ethoxy]phosphoryl]propan-2-amine
CID 176899853

Frequently Asked Questions

What is the IUPAC name of 1-[aziridin-1-yl-[1-[3-[4-(2,4-difluorophenyl)phenoxy]-4-nitrophenyl]-2,2,2-trifluoroethoxy]phosphoryl]aziridine;2-bromo-N-[(2-bromoethylamino)-[1-[3-[4-(2,4-difluorophenyl)phenoxy]-4-nitrophenyl]-2,2,2-trifluoroethoxy]phosphoryl]ethanamine;4-(2,4-difluorophenyl)phenol;3-[4-(2,4-difluorophenyl)phenoxy]-4-nitrobenzaldehyde;1-[3-[4-(2,4-difluorophenyl)phenoxy]-4-nitrophenyl]ethanol;3-fluoro-4-nitrobenzaldehyde?
The IUPAC name of 1-[aziridin-1-yl-[1-[3-[4-(2,4-difluorophenyl)phenoxy]-4-nitrophenyl]-2,2,2-trifluoroethoxy]phosphoryl]aziridine;2-bromo-N-[(2-bromoethylamino)-[1-[3-[4-(2,4-difluorophenyl)phenoxy]-4-nitrophenyl]-2,2,2-trifluoroethoxy]phosphoryl]ethanamine;4-(2,4-difluorophenyl)phenol;3-[4-(2,4-difluorophenyl)phenoxy]-4-nitrobenzaldehyde;1-[3-[4-(2,4-difluorophenyl)phenoxy]-4-nitrophenyl]ethanol;3-fluoro-4-nitrobenzaldehyde (CID 167680899) is 1-[aziridin-1-yl-[1-[3-[4-(2,4-difluorophenyl)phenoxy]-4-nitrophenyl]-2,2,2-trifluoroethoxy]phosphoryl]aziridine;2-bromo-N-[(2-bromoethylamino)-[1-[3-[4-(2,4-difluorophenyl)phenoxy]-4-nitrophenyl]-2,2,2-trifluoroethoxy]phosphoryl]ethanamine;4-(2,4-difluorophenyl)phenol;3-[4-(2,4-difluorophenyl)phenoxy]-4-nitrobenzaldehyde;1-[3-[4-(2,4-difluorophenyl)phenoxy]-4-nitrophenyl]ethanol;3-fluoro-4-nitrobenzaldehyde.
What is the SMILES notation for 1-[aziridin-1-yl-[1-[3-[4-(2,4-difluorophenyl)phenoxy]-4-nitrophenyl]-2,2,2-trifluoroethoxy]phosphoryl]aziridine;2-bromo-N-[(2-bromoethylamino)-[1-[3-[4-(2,4-difluorophenyl)phenoxy]-4-nitrophenyl]-2,2,2-trifluoroethoxy]phosphoryl]ethanamine;4-(2,4-difluorophenyl)phenol;3-[4-(2,4-difluorophenyl)phenoxy]-4-nitrobenzaldehyde;1-[3-[4-(2,4-difluorophenyl)phenoxy]-4-nitrophenyl]ethanol;3-fluoro-4-nitrobenzaldehyde?
The canonical SMILES for 1-[aziridin-1-yl-[1-[3-[4-(2,4-difluorophenyl)phenoxy]-4-nitrophenyl]-2,2,2-trifluoroethoxy]phosphoryl]aziridine;2-bromo-N-[(2-bromoethylamino)-[1-[3-[4-(2,4-difluorophenyl)phenoxy]-4-nitrophenyl]-2,2,2-trifluoroethoxy]phosphoryl]ethanamine;4-(2,4-difluorophenyl)phenol;3-[4-(2,4-difluorophenyl)phenoxy]-4-nitrobenzaldehyde;1-[3-[4-(2,4-difluorophenyl)phenoxy]-4-nitrophenyl]ethanol;3-fluoro-4-nitrobenzaldehyde is CC(O)c1ccc([N+](=O)[O-])c(Oc2ccc(-c3ccc(F)cc3F)cc2)c1.O=Cc1ccc([N+](=O)[O-])c(F)c1.O=Cc1ccc([N+](=O)[O-])c(Oc2ccc(-c3ccc(F)cc3F)cc2)c1.O=[N+]([O-])c1ccc(C(OP(=O)(N2CC2)N2CC2)C(F)(F)F)cc1Oc1ccc(-c2ccc(F)cc2F)cc1.O=[N+]([O-])c1ccc(C(OP(=O)(NCCBr)NCCBr)C(F)(F)F)cc1Oc1ccc(-c2ccc(F)cc2F)cc1.Oc1ccc(-c2ccc(F)cc2F)cc1.
What is the InChIKey of 1-[aziridin-1-yl-[1-[3-[4-(2,4-difluorophenyl)phenoxy]-4-nitrophenyl]-2,2,2-trifluoroethoxy]phosphoryl]aziridine;2-bromo-N-[(2-bromoethylamino)-[1-[3-[4-(2,4-difluorophenyl)phenoxy]-4-nitrophenyl]-2,2,2-trifluoroethoxy]phosphoryl]ethanamine;4-(2,4-difluorophenyl)phenol;3-[4-(2,4-difluorophenyl)phenoxy]-4-nitrobenzaldehyde;1-[3-[4-(2,4-difluorophenyl)phenoxy]-4-nitrophenyl]ethanol;3-fluoro-4-nitrobenzaldehyde?
The InChIKey is VNHLUMXMKOPUGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Br2F5N3O5P.C24H19F5N3O5P.C20H15F2NO4.C19H11F2NO4.C12H8F2O.C7H4FNO3/c25-9-11-32-40(37,33-12-10-26)39-23(24(29,30)31)16-3-8-21(34(35)36)22(13-16)38-18-5-1-15(2-6-18)19-7-4-17(27)14-20(19)28;25-17-4-7-19(20(26)14-17)15-1-5-18(6-2-15)36-22-13-16(3-8-21(22)32(33)34)23(24(27,28)29)37-38(35,30-9-10-30)31-11-12-31;1-12(24)14-4-9-19(23(25)26)20(10-14)27-16-6-2-13(3-7-16)17-8-5-15(21)11-18(17)22;20-14-4-7-16(17(21)10-14)13-2-5-15(6-3-13)26-19-9-12(11-23)1-8-18(19)22(24)25;13-9-3-6-11(12(14)7-9)8-1-4-10(15)5-2-8;8-6-3-5(4-10)1-2-7(6)9(11)12/h1-8,13-14,23H,9-12H2,(H2,32,33,37);1-8,13-14,23H,9-12H2;2-12,24H,1H3;1-11H;1-7,15H;1-4H.
What are the key properties of 1-[aziridin-1-yl-[1-[3-[4-(2,4-difluorophenyl)phenoxy]-4-nitrophenyl]-2,2,2-trifluoroethoxy]phosphoryl]aziridine;2-bromo-N-[(2-bromoethylamino)-[1-[3-[4-(2,4-difluorophenyl)phenoxy]-4-nitrophenyl]-2,2,2-trifluoroethoxy]phosphoryl]ethanamine;4-(2,4-difluorophenyl)phenol;3-[4-(2,4-difluorophenyl)phenoxy]-4-nitrobenzaldehyde;1-[3-[4-(2,4-difluorophenyl)phenoxy]-4-nitrophenyl]ethanol;3-fluoro-4-nitrobenzaldehyde?
1-[aziridin-1-yl-[1-[3-[4-(2,4-difluorophenyl)phenoxy]-4-nitrophenyl]-2,2,2-trifluoroethoxy]phosphoryl]aziridine;2-bromo-N-[(2-bromoethylamino)-[1-[3-[4-(2,4-difluorophenyl)phenoxy]-4-nitrophenyl]-2,2,2-trifluoroethoxy]phosphoryl]ethanamine;4-(2,4-difluorophenyl)phenol;3-[4-(2,4-difluorophenyl)phenoxy]-4-nitrobenzaldehyde;1-[3-[4-(2,4-difluorophenyl)phenoxy]-4-nitrophenyl]ethanol;3-fluoro-4-nitrobenzaldehyde has a molecular weight of 2374.55 g/mol, XLogP of 30.14, 35 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[aziridin-1-yl-[1-[3-[4-(2,4-difluorophenyl)phenoxy]-4-nitrophenyl]-2,2,2-trifluoroethoxy]phosphoryl]aziridine;2-bromo-N-[(2-bromoethylamino)-[1-[3-[4-(2,4-difluorophenyl)phenoxy]-4-nitrophenyl]-2,2,2-trifluoroethoxy]phosphoryl]ethanamine;4-(2,4-difluorophenyl)phenol;3-[4-(2,4-difluorophenyl)phenoxy]-4-nitrobenzaldehyde;1-[3-[4-(2,4-difluorophenyl)phenoxy]-4-nitrophenyl]ethanol;3-fluoro-4-nitrobenzaldehyde is sourced from PubChem (CID 167680899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).