N-diphenylphosphoryl-1-ethoxy-2,2,2-trifluoro-1-(4-methylphenyl)ethanamine

C23H23F3NO2P — CID 102386706

IUPACN-diphenylphosphoryl-1-ethoxy-2,2,2-trifluoro-1-(4-methylphenyl)ethanamine
SMILESCCOC(NP(=O)(c1ccccc1)c1ccccc1)(c1ccc(C)cc1)C(F)(F)F
InChIInChI=1S/C23H23F3NO2P/c1-3-29-22(23(24,25)26,19-16-14-18(2)15-17-19)27-30(28,20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-17H,3H2,1-2H3,(H,27,28)
InChIKeyLHSBVCCHINQMNN-UHFFFAOYSA-N
MW433.41 g/mol
LogP5.27
Rot. Bonds7

About N-diphenylphosphoryl-1-ethoxy-2,2,2-trifluoro-1-(4-methylphenyl)ethanamine

N-diphenylphosphoryl-1-ethoxy-2,2,2-trifluoro-1-(4-methylphenyl)ethanamine (PubChem CID 102386706) has the molecular formula C23H23F3NO2P and a molecular weight of 433.41 g/mol. Its IUPAC name is N-diphenylphosphoryl-1-ethoxy-2,2,2-trifluoro-1-(4-methylphenyl)ethanamine.

Molecular Properties

Compound NameN-diphenylphosphoryl-1-ethoxy-2,2,2-trifluoro-1-(4-methylphenyl)ethanamine
PubChem CID102386706
Molecular FormulaC23H23F3NO2P
Molecular Weight433.41 g/mol
Exact Mass433.14
IUPAC NameN-diphenylphosphoryl-1-ethoxy-2,2,2-trifluoro-1-(4-methylphenyl)ethanamine
SMILESCCOC(NP(=O)(c1ccccc1)c1ccccc1)(c1ccc(C)cc1)C(F)(F)F
InChIInChI=1S/C23H23F3NO2P/c1-3-29-22(23(24,25)26,19-16-14-18(2)15-17-19)27-30(28,20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-17H,3H2,1-2H3,(H,27,28)
InChIKeyLHSBVCCHINQMNN-UHFFFAOYSA-N
XLogP5.27
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.41
LogP ≤ 55.27
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
N-diphenylphosphoryl-1-ethoxy-2,2,2-trifluoro-1-phenylethanamine
CID 102386704
Diphenyl(phenylmethoxy)methanamine
CID 18998120
Bis(4-methylphenyl)-phenylmethoxymethanamine
CID 154384987

Frequently Asked Questions

What is the IUPAC name of N-diphenylphosphoryl-1-ethoxy-2,2,2-trifluoro-1-(4-methylphenyl)ethanamine?
The IUPAC name of N-diphenylphosphoryl-1-ethoxy-2,2,2-trifluoro-1-(4-methylphenyl)ethanamine (CID 102386706) is N-diphenylphosphoryl-1-ethoxy-2,2,2-trifluoro-1-(4-methylphenyl)ethanamine.
What is the SMILES notation for N-diphenylphosphoryl-1-ethoxy-2,2,2-trifluoro-1-(4-methylphenyl)ethanamine?
The canonical SMILES for N-diphenylphosphoryl-1-ethoxy-2,2,2-trifluoro-1-(4-methylphenyl)ethanamine is CCOC(NP(=O)(c1ccccc1)c1ccccc1)(c1ccc(C)cc1)C(F)(F)F.
What is the InChIKey of N-diphenylphosphoryl-1-ethoxy-2,2,2-trifluoro-1-(4-methylphenyl)ethanamine?
The InChIKey is LHSBVCCHINQMNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3NO2P/c1-3-29-22(23(24,25)26,19-16-14-18(2)15-17-19)27-30(28,20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-17H,3H2,1-2H3,(H,27,28).
What are the key properties of N-diphenylphosphoryl-1-ethoxy-2,2,2-trifluoro-1-(4-methylphenyl)ethanamine?
N-diphenylphosphoryl-1-ethoxy-2,2,2-trifluoro-1-(4-methylphenyl)ethanamine has a molecular weight of 433.41 g/mol, XLogP of 5.27, 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-(4-methylphenyl)ethanamine is sourced from PubChem (CID 102386706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).