N-diphenylphosphoryl-1-ethoxy-2,2,2-trifluoro-1-phenylethanamine

C22H21F3NO2P — CID 102386704

IUPACN-diphenylphosphoryl-1-ethoxy-2,2,2-trifluoro-1-phenylethanamine
SMILESCCOC(NP(=O)(c1ccccc1)c1ccccc1)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C22H21F3NO2P/c1-2-28-21(22(23,24)25,18-12-6-3-7-13-18)26-29(27,19-14-8-4-9-15-19)20-16-10-5-11-17-20/h3-17H,2H2,1H3,(H,26,27)
InChIKeyQMTJCWVXARHZDM-UHFFFAOYSA-N
MW419.38 g/mol
LogP4.96
Rot. Bonds7

About N-diphenylphosphoryl-1-ethoxy-2,2,2-trifluoro-1-phenylethanamine

N-diphenylphosphoryl-1-ethoxy-2,2,2-trifluoro-1-phenylethanamine (PubChem CID 102386704) has the molecular formula C22H21F3NO2P and a molecular weight of 419.38 g/mol. Its IUPAC name is N-diphenylphosphoryl-1-ethoxy-2,2,2-trifluoro-1-phenylethanamine.

Molecular Properties

Compound NameN-diphenylphosphoryl-1-ethoxy-2,2,2-trifluoro-1-phenylethanamine
PubChem CID102386704
Molecular FormulaC22H21F3NO2P
Molecular Weight419.38 g/mol
Exact Mass419.13
IUPAC NameN-diphenylphosphoryl-1-ethoxy-2,2,2-trifluoro-1-phenylethanamine
SMILESCCOC(NP(=O)(c1ccccc1)c1ccccc1)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C22H21F3NO2P/c1-2-28-21(22(23,24)25,18-12-6-3-7-13-18)26-29(27,19-14-8-4-9-15-19)20-16-10-5-11-17-20/h3-17H,2H2,1H3,(H,26,27)
InChIKeyQMTJCWVXARHZDM-UHFFFAOYSA-N
XLogP4.96
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.38
LogP ≤ 54.96
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
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-naphthalen-2-ylethanamine
CID 102386708
1-(4-chlorophenyl)-N-diphenylphosphoryl-1-ethoxy-2,2,2-trifluoroethanamine
CID 102386709
1-Phenyl-1-[[4-(trifluoromethyl)phenyl]methoxy]ethanamine
CID 57100097
1-Phenyl-1-(1,2,2-trifluoroethoxy)ethanamine
CID 67504449
1-Phenyl-1-(2,2,2-trifluoroethoxy)ethanamine
CID 67504450
1-Butan-2-yloxy-2-(4-fluorophenyl)-1-phenylethanamine
CID 70268686
(1R)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-phenylprop-2-en-1-amine
CID 121419679
N-diphenylphosphoryl-1-ethoxy-2,2,2-trifluoro-1-(4-methylphenyl)ethanamine
CID 102386706
N-benzyl-4-oxo-2,6-diphenyl-1,4lambda5-oxaphosphinin-4-amine
CID 2324339

Frequently Asked Questions

What is the IUPAC name of N-diphenylphosphoryl-1-ethoxy-2,2,2-trifluoro-1-phenylethanamine?
The IUPAC name of N-diphenylphosphoryl-1-ethoxy-2,2,2-trifluoro-1-phenylethanamine (CID 102386704) is N-diphenylphosphoryl-1-ethoxy-2,2,2-trifluoro-1-phenylethanamine.
What is the SMILES notation for N-diphenylphosphoryl-1-ethoxy-2,2,2-trifluoro-1-phenylethanamine?
The canonical SMILES for N-diphenylphosphoryl-1-ethoxy-2,2,2-trifluoro-1-phenylethanamine is CCOC(NP(=O)(c1ccccc1)c1ccccc1)(c1ccccc1)C(F)(F)F.
What is the InChIKey of N-diphenylphosphoryl-1-ethoxy-2,2,2-trifluoro-1-phenylethanamine?
The InChIKey is QMTJCWVXARHZDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3NO2P/c1-2-28-21(22(23,24)25,18-12-6-3-7-13-18)26-29(27,19-14-8-4-9-15-19)20-16-10-5-11-17-20/h3-17H,2H2,1H3,(H,26,27).
What are the key properties of N-diphenylphosphoryl-1-ethoxy-2,2,2-trifluoro-1-phenylethanamine?
N-diphenylphosphoryl-1-ethoxy-2,2,2-trifluoro-1-phenylethanamine has a molecular weight of 419.38 g/mol, XLogP of 4.96, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-diphenylphosphoryl-1-ethoxy-2,2,2-trifluoro-1-phenylethanamine is sourced from PubChem (CID 102386704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).