2-bromo-N-[(2-bromoethylamino)-[1-[3-[4-(4-fluorophenyl)phenoxy]-4-nitrophenyl]ethoxy]phosphoryl]ethanamine

C24H25Br2FN3O5P — CID 165007170

IUPAC2-bromo-N-[(2-bromoethylamino)-[1-[3-[4-(4-fluorophenyl)phenoxy]-4-nitrophenyl]ethoxy]phosphoryl]ethanamine
SMILESCC(OP(=O)(NCCBr)NCCBr)c1ccc([N+](=O)[O-])c(Oc2ccc(-c3ccc(F)cc3)cc2)c1
InChIInChI=1S/C24H25Br2FN3O5P/c1-17(35-36(33,28-14-12-25)29-15-13-26)20-6-11-23(30(31)32)24(16-20)34-22-9-4-19(5-10-22)18-2-7-21(27)8-3-18/h2-11,16-17H,12-15H2,1H3,(H2,28,29,33)
InChIKeyOWRMRZVABFWCEW-UHFFFAOYSA-N
MW645.26 g/mol
LogP7.35
Rot. Bonds13

About 2-bromo-N-[(2-bromoethylamino)-[1-[3-[4-(4-fluorophenyl)phenoxy]-4-nitrophenyl]ethoxy]phosphoryl]ethanamine

2-bromo-N-[(2-bromoethylamino)-[1-[3-[4-(4-fluorophenyl)phenoxy]-4-nitrophenyl]ethoxy]phosphoryl]ethanamine (PubChem CID 165007170) has the molecular formula C24H25Br2FN3O5P and a molecular weight of 645.26 g/mol. Its IUPAC name is 2-bromo-N-[(2-bromoethylamino)-[1-[3-[4-(4-fluorophenyl)phenoxy]-4-nitrophenyl]ethoxy]phosphoryl]ethanamine.

Molecular Properties

Compound Name2-bromo-N-[(2-bromoethylamino)-[1-[3-[4-(4-fluorophenyl)phenoxy]-4-nitrophenyl]ethoxy]phosphoryl]ethanamine
PubChem CID165007170
Molecular FormulaC24H25Br2FN3O5P
Molecular Weight645.26 g/mol
Exact Mass642.99
IUPAC Name2-bromo-N-[(2-bromoethylamino)-[1-[3-[4-(4-fluorophenyl)phenoxy]-4-nitrophenyl]ethoxy]phosphoryl]ethanamine
SMILESCC(OP(=O)(NCCBr)NCCBr)c1ccc([N+](=O)[O-])c(Oc2ccc(-c3ccc(F)cc3)cc2)c1
InChIInChI=1S/C24H25Br2FN3O5P/c1-17(35-36(33,28-14-12-25)29-15-13-26)20-6-11-23(30(31)32)24(16-20)34-22-9-4-19(5-10-22)18-2-7-21(27)8-3-18/h2-11,16-17H,12-15H2,1H3,(H2,28,29,33)
InChIKeyOWRMRZVABFWCEW-UHFFFAOYSA-N
XLogP7.35
TPSA102.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.26
LogP ≤ 57.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(2-bromoethylamino)-[1-[3-[4-(4-fluorophenyl)phenoxy]-4-nitrophenyl]ethoxy]phosphoryl]ethanamine?
The IUPAC name of 2-bromo-N-[(2-bromoethylamino)-[1-[3-[4-(4-fluorophenyl)phenoxy]-4-nitrophenyl]ethoxy]phosphoryl]ethanamine (CID 165007170) is 2-bromo-N-[(2-bromoethylamino)-[1-[3-[4-(4-fluorophenyl)phenoxy]-4-nitrophenyl]ethoxy]phosphoryl]ethanamine.
What is the SMILES notation for 2-bromo-N-[(2-bromoethylamino)-[1-[3-[4-(4-fluorophenyl)phenoxy]-4-nitrophenyl]ethoxy]phosphoryl]ethanamine?
The canonical SMILES for 2-bromo-N-[(2-bromoethylamino)-[1-[3-[4-(4-fluorophenyl)phenoxy]-4-nitrophenyl]ethoxy]phosphoryl]ethanamine is CC(OP(=O)(NCCBr)NCCBr)c1ccc([N+](=O)[O-])c(Oc2ccc(-c3ccc(F)cc3)cc2)c1.
What is the InChIKey of 2-bromo-N-[(2-bromoethylamino)-[1-[3-[4-(4-fluorophenyl)phenoxy]-4-nitrophenyl]ethoxy]phosphoryl]ethanamine?
The InChIKey is OWRMRZVABFWCEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25Br2FN3O5P/c1-17(35-36(33,28-14-12-25)29-15-13-26)20-6-11-23(30(31)32)24(16-20)34-22-9-4-19(5-10-22)18-2-7-21(27)8-3-18/h2-11,16-17H,12-15H2,1H3,(H2,28,29,33).
What are the key properties of 2-bromo-N-[(2-bromoethylamino)-[1-[3-[4-(4-fluorophenyl)phenoxy]-4-nitrophenyl]ethoxy]phosphoryl]ethanamine?
2-bromo-N-[(2-bromoethylamino)-[1-[3-[4-(4-fluorophenyl)phenoxy]-4-nitrophenyl]ethoxy]phosphoryl]ethanamine has a molecular weight of 645.26 g/mol, XLogP of 7.35, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(2-bromoethylamino)-[1-[3-[4-(4-fluorophenyl)phenoxy]-4-nitrophenyl]ethoxy]phosphoryl]ethanamine is sourced from PubChem (CID 165007170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).