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

C71H58Br2F15N7O17P2 — CID 165050340

IUPAC1-[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
SMILESO=[N+]([O-])c1ccc(COc2c(F)cc(CO)cc2F)cc1Oc1ccc(C(F)(F)F)cc1.O=[N+]([O-])c1ccc(COc2c(F)cc(COP(=O)(N3CC3)N3CC3)cc2F)cc1Oc1ccc(C(F)(F)F)cc1.O=[N+]([O-])c1ccc(COc2c(F)cc(COP(=O)(NCCBr)NCCBr)cc2F)cc1Oc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H23Br2F5N3O6P.C25H21F5N3O6P.C21H14F5NO5/c26-7-9-33-42(38,34-10-8-27)40-15-17-11-20(28)24(21(29)12-17)39-14-16-1-6-22(35(36)37)23(13-16)41-19-4-2-18(3-5-19)25(30,31)32;26-20-11-17(15-38-40(36,31-7-8-31)32-9-10-32)12-21(27)24(20)37-14-16-1-6-22(33(34)35)23(13-16)39-19-4-2-18(3-5-19)25(28,29)30;22-16-7-13(10-28)8-17(23)20(16)31-11-12-1-6-18(27(29)30)19(9-12)32-15-4-2-14(3-5-15)21(24,25)26/h1-6,11-13H,7-10,14-15H2,(H2,33,34,38);1-6,11-13H,7-10,14-15H2;1-9,28H,10-11H2
InChIKeyPOHKIAPELSUOSS-UHFFFAOYSA-N
MW1788.00 g/mol
LogP20.13
Rot. Bonds33

About 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

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 (PubChem CID 165050340) has the molecular formula C71H58Br2F15N7O17P2 and a molecular weight of 1788.00 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID165050340
Molecular FormulaC71H58Br2F15N7O17P2
Molecular Weight1788.00 g/mol
Exact Mass1785.15
IUPAC Name1-[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
SMILESO=[N+]([O-])c1ccc(COc2c(F)cc(CO)cc2F)cc1Oc1ccc(C(F)(F)F)cc1.O=[N+]([O-])c1ccc(COc2c(F)cc(COP(=O)(N3CC3)N3CC3)cc2F)cc1Oc1ccc(C(F)(F)F)cc1.O=[N+]([O-])c1ccc(COc2c(F)cc(COP(=O)(NCCBr)NCCBr)cc2F)cc1Oc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H23Br2F5N3O6P.C25H21F5N3O6P.C21H14F5NO5/c26-7-9-33-42(38,34-10-8-27)40-15-17-11-20(28)24(21(29)12-17)39-14-16-1-6-22(35(36)37)23(13-16)41-19-4-2-18(3-5-19)25(30,31)32;26-20-11-17(15-38-40(36,31-7-8-31)32-9-10-32)12-21(27)24(20)37-14-16-1-6-22(33(34)35)23(13-16)39-19-4-2-18(3-5-19)25(28,29)30;22-16-7-13(10-28)8-17(23)20(16)31-11-12-1-6-18(27(29)30)19(9-12)32-15-4-2-14(3-5-15)21(24,25)26/h1-6,11-13H,7-10,14-15H2,(H2,33,34,38);1-6,11-13H,7-10,14-15H2;1-9,28H,10-11H2
InChIKeyPOHKIAPELSUOSS-UHFFFAOYSA-N
XLogP20.13
TPSA287.71 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds33
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001788.00
LogP ≤ 520.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

3-[5-[[4-[bis(aziridin-1-yl)phosphoryloxymethyl]-2,6-difluorophenoxy]methyl]-2-nitrophenoxy]benzonitrile
CID 167001759
5-[5-[bis(aziridin-1-yl)phosphoryloxymethyl]-2-nitrophenoxy]-2-(trifluoromethyl)pyridine
CID 166057372
(2-bromoethylamino)-oxo-[[2,3,5,6-tetrafluoro-4-[[4-nitro-3-[4-(trifluoromethyl)phenoxy]phenyl]methoxy]phenyl]methoxy]phosphanium
CID 164741289
[3-[5-[[4-[bis(aziridin-1-yl)phosphoryloxymethyl]-2,6-difluorophenoxy]methyl]-2-nitrophenoxy]phenyl]-(3-fluoroazetidin-1-yl)methanone
CID 163913000
1-[aziridin-1-yl-[[3-[3-fluoro-4-(4-methylphenyl)phenoxy]-4-nitrophenyl]methoxy]phosphoryl]aziridine
CID 167627269
4-[5-[bis(aziridin-1-yl)phosphoryloxymethyl]-2-nitrophenoxy]-N,N-dimethylbenzamide
CID 134259005
1-[aziridin-1-yl-[[3-[4-(2,4-dimethylphenyl)-3-fluorophenoxy]-4-nitrophenyl]methoxy]phosphoryl]aziridine
CID 167627273
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
2-bromo-N-[(2-bromopropylamino)-[(3-fluoro-4-nitrophenyl)methoxy]phosphoryl]propan-1-amine
CID 176899861
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
1-nitro-2-phenylmethoxy-4-[4-(trifluoromethyl)phenoxy]benzene
CID 142715940
[4-(5-chloro-2-nitrophenoxy)-3,5-difluorophenyl]methanol
CID 63078114

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=[N+]([O-])c1ccc(COc2c(F)cc(CO)cc2F)cc1Oc1ccc(C(F)(F)F)cc1.O=[N+]([O-])c1ccc(COc2c(F)cc(COP(=O)(N3CC3)N3CC3)cc2F)cc1Oc1ccc(C(F)(F)F)cc1.O=[N+]([O-])c1ccc(COc2c(F)cc(COP(=O)(NCCBr)NCCBr)cc2F)cc1Oc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 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?
The InChIKey is POHKIAPELSUOSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23Br2F5N3O6P.C25H21F5N3O6P.C21H14F5NO5/c26-7-9-33-42(38,34-10-8-27)40-15-17-11-20(28)24(21(29)12-17)39-14-16-1-6-22(35(36)37)23(13-16)41-19-4-2-18(3-5-19)25(30,31)32;26-20-11-17(15-38-40(36,31-7-8-31)32-9-10-32)12-21(27)24(20)37-14-16-1-6-22(33(34)35)23(13-16)39-19-4-2-18(3-5-19)25(28,29)30;22-16-7-13(10-28)8-17(23)20(16)31-11-12-1-6-18(27(29)30)19(9-12)32-15-4-2-14(3-5-15)21(24,25)26/h1-6,11-13H,7-10,14-15H2,(H2,33,34,38);1-6,11-13H,7-10,14-15H2;1-9,28H,10-11H2.
What are the key properties of 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?
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 has a molecular weight of 1788.00 g/mol, XLogP of 20.13, 33 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 165050340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).