1-(4-bromophenyl)-N-diphenylphosphoryl-2,2,2-trifluoro-1-methoxyethanamine

C21H18BrF3NO2P — CID 139263447

IUPAC1-(4-bromophenyl)-N-diphenylphosphoryl-2,2,2-trifluoro-1-methoxyethanamine
SMILESCOC(NP(=O)(c1ccccc1)c1ccccc1)(c1ccc(Br)cc1)C(F)(F)F
InChIInChI=1S/C21H18BrF3NO2P/c1-28-20(21(23,24)25,16-12-14-17(22)15-13-16)26-29(27,18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-15H,1H3,(H,26,27)
InChIKeyGNOIMIPVFRSUCZ-UHFFFAOYSA-N
MW484.25 g/mol
LogP5.33
Rot. Bonds6

About 1-(4-bromophenyl)-N-diphenylphosphoryl-2,2,2-trifluoro-1-methoxyethanamine

1-(4-bromophenyl)-N-diphenylphosphoryl-2,2,2-trifluoro-1-methoxyethanamine (PubChem CID 139263447) has the molecular formula C21H18BrF3NO2P and a molecular weight of 484.25 g/mol. Its IUPAC name is 1-(4-bromophenyl)-N-diphenylphosphoryl-2,2,2-trifluoro-1-methoxyethanamine.

Molecular Properties

Compound Name1-(4-bromophenyl)-N-diphenylphosphoryl-2,2,2-trifluoro-1-methoxyethanamine
PubChem CID139263447
Molecular FormulaC21H18BrF3NO2P
Molecular Weight484.25 g/mol
Exact Mass483.02
IUPAC Name1-(4-bromophenyl)-N-diphenylphosphoryl-2,2,2-trifluoro-1-methoxyethanamine
SMILESCOC(NP(=O)(c1ccccc1)c1ccccc1)(c1ccc(Br)cc1)C(F)(F)F
InChIInChI=1S/C21H18BrF3NO2P/c1-28-20(21(23,24)25,16-12-14-17(22)15-13-16)26-29(27,18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-15H,1H3,(H,26,27)
InChIKeyGNOIMIPVFRSUCZ-UHFFFAOYSA-N
XLogP5.33
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.25
LogP ≤ 55.33
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

alpha-(Trifluoromethyl)-alpha-methoxy-4-bromobenzenemethanamine
CID 58611142
1-(4-bromophenyl)-N-diphenylphosphoryl-1-ethoxy-2,2,2-trifluoroethanamine
CID 11569566
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-2,2,2-trifluoro-1-methoxyethanamine?
The IUPAC name of 1-(4-bromophenyl)-N-diphenylphosphoryl-2,2,2-trifluoro-1-methoxyethanamine (CID 139263447) is 1-(4-bromophenyl)-N-diphenylphosphoryl-2,2,2-trifluoro-1-methoxyethanamine.
What is the SMILES notation for 1-(4-bromophenyl)-N-diphenylphosphoryl-2,2,2-trifluoro-1-methoxyethanamine?
The canonical SMILES for 1-(4-bromophenyl)-N-diphenylphosphoryl-2,2,2-trifluoro-1-methoxyethanamine is COC(NP(=O)(c1ccccc1)c1ccccc1)(c1ccc(Br)cc1)C(F)(F)F.
What is the InChIKey of 1-(4-bromophenyl)-N-diphenylphosphoryl-2,2,2-trifluoro-1-methoxyethanamine?
The InChIKey is GNOIMIPVFRSUCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrF3NO2P/c1-28-20(21(23,24)25,16-12-14-17(22)15-13-16)26-29(27,18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-15H,1H3,(H,26,27).
What are the key properties of 1-(4-bromophenyl)-N-diphenylphosphoryl-2,2,2-trifluoro-1-methoxyethanamine?
1-(4-bromophenyl)-N-diphenylphosphoryl-2,2,2-trifluoro-1-methoxyethanamine has a molecular weight of 484.25 g/mol, XLogP of 5.33, 6 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-2,2,2-trifluoro-1-methoxyethanamine is sourced from PubChem (CID 139263447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).