(2-bromoethylamino)-oxo-[[2,3,5,6-tetrafluoro-4-[[4-nitro-3-[4-(trifluoromethyl)phenoxy]phenyl]methoxy]phenyl]methoxy]phosphanium

C23H16BrF7N2O6P+ — CID 164741289

IUPAC(2-bromoethylamino)-oxo-[[2,3,5,6-tetrafluoro-4-[[4-nitro-3-[4-(trifluoromethyl)phenoxy]phenyl]methoxy]phenyl]methoxy]phosphanium
SMILESO=[N+]([O-])c1ccc(COc2c(F)c(F)c(CO[P+](=O)NCCBr)c(F)c2F)cc1Oc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H16BrF7N2O6P/c24-7-8-32-40(36)38-11-15-18(25)20(27)22(21(28)19(15)26)37-10-12-1-6-16(33(34)35)17(9-12)39-14-4-2-13(3-5-14)23(29,30)31/h1-6,9H,7-8,10-11H2,(H,32,36)/q+1
InChIKeyLKIASMDMFIMPRS-UHFFFAOYSA-N
MW660.25 g/mol
LogP7.70
Rot. Bonds12

About (2-bromoethylamino)-oxo-[[2,3,5,6-tetrafluoro-4-[[4-nitro-3-[4-(trifluoromethyl)phenoxy]phenyl]methoxy]phenyl]methoxy]phosphanium

(2-bromoethylamino)-oxo-[[2,3,5,6-tetrafluoro-4-[[4-nitro-3-[4-(trifluoromethyl)phenoxy]phenyl]methoxy]phenyl]methoxy]phosphanium (PubChem CID 164741289) has the molecular formula C23H16BrF7N2O6P+ and a molecular weight of 660.25 g/mol. Its IUPAC name is (2-bromoethylamino)-oxo-[[2,3,5,6-tetrafluoro-4-[[4-nitro-3-[4-(trifluoromethyl)phenoxy]phenyl]methoxy]phenyl]methoxy]phosphanium.

Molecular Properties

Compound Name(2-bromoethylamino)-oxo-[[2,3,5,6-tetrafluoro-4-[[4-nitro-3-[4-(trifluoromethyl)phenoxy]phenyl]methoxy]phenyl]methoxy]phosphanium
PubChem CID164741289
Molecular FormulaC23H16BrF7N2O6P+
Molecular Weight660.25 g/mol
Exact Mass658.98
IUPAC Name(2-bromoethylamino)-oxo-[[2,3,5,6-tetrafluoro-4-[[4-nitro-3-[4-(trifluoromethyl)phenoxy]phenyl]methoxy]phenyl]methoxy]phosphanium
SMILESO=[N+]([O-])c1ccc(COc2c(F)c(F)c(CO[P+](=O)NCCBr)c(F)c2F)cc1Oc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H16BrF7N2O6P/c24-7-8-32-40(36)38-11-15-18(25)20(27)22(21(28)19(15)26)37-10-12-1-6-16(33(34)35)17(9-12)39-14-4-2-13(3-5-14)23(29,30)31/h1-6,9H,7-8,10-11H2,(H,32,36)/q+1
InChIKeyLKIASMDMFIMPRS-UHFFFAOYSA-N
XLogP7.70
TPSA99.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.25
LogP ≤ 57.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', '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'}

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Related Compounds

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
1-nitro-2-phenylmethoxy-4-[4-(trifluoromethyl)phenoxy]benzene
CID 142715940
1-nitro-2-[[4-(trifluoromethyl)phenyl]methoxy]benzene
CID 18551352
1-nitro-2-phenylmethoxy-4-(trifluoromethyl)benzene
CID 15054011
5-[5-[bis(aziridin-1-yl)phosphoryloxymethyl]-2-nitrophenoxy]-2-(trifluoromethyl)pyridine
CID 166057372
4-[(4-bromophenoxy)methyl]-2-fluoro-1-nitrobenzene
CID 79022269
N-[2-fluoro-5-(trifluoromethyl)anilino]-N-[4-(4-nitro-3-phenylmethoxyphenoxy)phenyl]formamide
CID 87821387
4-(bromomethyl)-2-fluoro-1-(3-fluoro-4-nitrophenoxy)benzene
CID 107088215
2-fluoro-4-[(3-fluoro-4-nitrophenoxy)methyl]-1-methoxybenzene
CID 78978484
N-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methyl]aniline
CID 126117622
2-methyl-1-nitro-4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]benzene
CID 71378325
2-(4-bromophenoxy)-4-fluoro-1-nitrobenzene
CID 62377093

Frequently Asked Questions

What is the IUPAC name of (2-bromoethylamino)-oxo-[[2,3,5,6-tetrafluoro-4-[[4-nitro-3-[4-(trifluoromethyl)phenoxy]phenyl]methoxy]phenyl]methoxy]phosphanium?
The IUPAC name of (2-bromoethylamino)-oxo-[[2,3,5,6-tetrafluoro-4-[[4-nitro-3-[4-(trifluoromethyl)phenoxy]phenyl]methoxy]phenyl]methoxy]phosphanium (CID 164741289) is (2-bromoethylamino)-oxo-[[2,3,5,6-tetrafluoro-4-[[4-nitro-3-[4-(trifluoromethyl)phenoxy]phenyl]methoxy]phenyl]methoxy]phosphanium.
What is the SMILES notation for (2-bromoethylamino)-oxo-[[2,3,5,6-tetrafluoro-4-[[4-nitro-3-[4-(trifluoromethyl)phenoxy]phenyl]methoxy]phenyl]methoxy]phosphanium?
The canonical SMILES for (2-bromoethylamino)-oxo-[[2,3,5,6-tetrafluoro-4-[[4-nitro-3-[4-(trifluoromethyl)phenoxy]phenyl]methoxy]phenyl]methoxy]phosphanium is O=[N+]([O-])c1ccc(COc2c(F)c(F)c(CO[P+](=O)NCCBr)c(F)c2F)cc1Oc1ccc(C(F)(F)F)cc1.
What is the InChIKey of (2-bromoethylamino)-oxo-[[2,3,5,6-tetrafluoro-4-[[4-nitro-3-[4-(trifluoromethyl)phenoxy]phenyl]methoxy]phenyl]methoxy]phosphanium?
The InChIKey is LKIASMDMFIMPRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16BrF7N2O6P/c24-7-8-32-40(36)38-11-15-18(25)20(27)22(21(28)19(15)26)37-10-12-1-6-16(33(34)35)17(9-12)39-14-4-2-13(3-5-14)23(29,30)31/h1-6,9H,7-8,10-11H2,(H,32,36)/q+1.
What are the key properties of (2-bromoethylamino)-oxo-[[2,3,5,6-tetrafluoro-4-[[4-nitro-3-[4-(trifluoromethyl)phenoxy]phenyl]methoxy]phenyl]methoxy]phosphanium?
(2-bromoethylamino)-oxo-[[2,3,5,6-tetrafluoro-4-[[4-nitro-3-[4-(trifluoromethyl)phenoxy]phenyl]methoxy]phenyl]methoxy]phosphanium has a molecular weight of 660.25 g/mol, XLogP of 7.70, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromoethylamino)-oxo-[[2,3,5,6-tetrafluoro-4-[[4-nitro-3-[4-(trifluoromethyl)phenoxy]phenyl]methoxy]phenyl]methoxy]phosphanium is sourced from PubChem (CID 164741289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).