1-(4-bromophenyl)-N-diphenylphosphoryl-1-ethoxy-2,2,2-trifluoroethanamine

C22H20BrF3NO2P — CID 11569566

IUPAC1-(4-bromophenyl)-N-diphenylphosphoryl-1-ethoxy-2,2,2-trifluoroethanamine
SMILESCCOC(NP(=O)(c1ccccc1)c1ccccc1)(c1ccc(Br)cc1)C(F)(F)F
InChIInChI=1S/C22H20BrF3NO2P/c1-2-29-21(22(24,25)26,17-13-15-18(23)16-14-17)27-30(28,19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-16H,2H2,1H3,(H,27,28)
InChIKeyJXBIMOCAHBGXGN-UHFFFAOYSA-N
MW498.28 g/mol
LogP5.72
Rot. Bonds7

About 1-(4-bromophenyl)-N-diphenylphosphoryl-1-ethoxy-2,2,2-trifluoroethanamine

1-(4-bromophenyl)-N-diphenylphosphoryl-1-ethoxy-2,2,2-trifluoroethanamine (PubChem CID 11569566) has the molecular formula C22H20BrF3NO2P and a molecular weight of 498.28 g/mol. Its IUPAC name is 1-(4-bromophenyl)-N-diphenylphosphoryl-1-ethoxy-2,2,2-trifluoroethanamine.

Molecular Properties

Compound Name1-(4-bromophenyl)-N-diphenylphosphoryl-1-ethoxy-2,2,2-trifluoroethanamine
PubChem CID11569566
Molecular FormulaC22H20BrF3NO2P
Molecular Weight498.28 g/mol
Exact Mass497.04
IUPAC Name1-(4-bromophenyl)-N-diphenylphosphoryl-1-ethoxy-2,2,2-trifluoroethanamine
SMILESCCOC(NP(=O)(c1ccccc1)c1ccccc1)(c1ccc(Br)cc1)C(F)(F)F
InChIInChI=1S/C22H20BrF3NO2P/c1-2-29-21(22(24,25)26,17-13-15-18(23)16-14-17)27-30(28,19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-16H,2H2,1H3,(H,27,28)
InChIKeyJXBIMOCAHBGXGN-UHFFFAOYSA-N
XLogP5.72
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.28
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

1-(4-bromophenyl)-N-diphenylphosphoryl-2,2,2-trifluoro-1-methoxyethanamine
CID 139263447
N-diphenylphosphoryl-1-ethoxy-2,2,2-trifluoro-1-(3-methylphenyl)ethanamine
CID 102386705
N-diphenylphosphoryl-1-ethoxy-2,2,2-trifluoro-1-phenylethanamine
CID 102386704
N-diphenylphosphoryl-1-ethoxy-2,2,2-trifluoro-1-(4-methylphenyl)ethanamine
CID 102386706

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-N-diphenylphosphoryl-1-ethoxy-2,2,2-trifluoroethanamine?
The IUPAC name of 1-(4-bromophenyl)-N-diphenylphosphoryl-1-ethoxy-2,2,2-trifluoroethanamine (CID 11569566) is 1-(4-bromophenyl)-N-diphenylphosphoryl-1-ethoxy-2,2,2-trifluoroethanamine.
What is the SMILES notation for 1-(4-bromophenyl)-N-diphenylphosphoryl-1-ethoxy-2,2,2-trifluoroethanamine?
The canonical SMILES for 1-(4-bromophenyl)-N-diphenylphosphoryl-1-ethoxy-2,2,2-trifluoroethanamine is CCOC(NP(=O)(c1ccccc1)c1ccccc1)(c1ccc(Br)cc1)C(F)(F)F.
What is the InChIKey of 1-(4-bromophenyl)-N-diphenylphosphoryl-1-ethoxy-2,2,2-trifluoroethanamine?
The InChIKey is JXBIMOCAHBGXGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrF3NO2P/c1-2-29-21(22(24,25)26,17-13-15-18(23)16-14-17)27-30(28,19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-16H,2H2,1H3,(H,27,28).
What are the key properties of 1-(4-bromophenyl)-N-diphenylphosphoryl-1-ethoxy-2,2,2-trifluoroethanamine?
1-(4-bromophenyl)-N-diphenylphosphoryl-1-ethoxy-2,2,2-trifluoroethanamine has a molecular weight of 498.28 g/mol, XLogP of 5.72, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-N-diphenylphosphoryl-1-ethoxy-2,2,2-trifluoroethanamine is sourced from PubChem (CID 11569566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).