2,2,2-trichloro-N-diphenylphosphoryl-1-phenylethanamine

C20H17Cl3NOP — CID 122369831

IUPAC2,2,2-trichloro-N-diphenylphosphoryl-1-phenylethanamine
SMILESO=P(NC(c1ccccc1)C(Cl)(Cl)Cl)(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H17Cl3NOP/c21-20(22,23)19(16-10-4-1-5-11-16)24-26(25,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15,19H,(H,24,25)
InChIKeyVXBZVCPXNAISNM-UHFFFAOYSA-N
MW424.70 g/mol
LogP5.62
Rot. Bonds5

About 2,2,2-trichloro-N-diphenylphosphoryl-1-phenylethanamine

2,2,2-trichloro-N-diphenylphosphoryl-1-phenylethanamine (PubChem CID 122369831) has the molecular formula C20H17Cl3NOP and a molecular weight of 424.70 g/mol. Its IUPAC name is 2,2,2-trichloro-N-diphenylphosphoryl-1-phenylethanamine.

Molecular Properties

Compound Name2,2,2-trichloro-N-diphenylphosphoryl-1-phenylethanamine
PubChem CID122369831
Molecular FormulaC20H17Cl3NOP
Molecular Weight424.70 g/mol
Exact Mass423.01
IUPAC Name2,2,2-trichloro-N-diphenylphosphoryl-1-phenylethanamine
SMILESO=P(NC(c1ccccc1)C(Cl)(Cl)Cl)(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H17Cl3NOP/c21-20(22,23)19(16-10-4-1-5-11-16)24-26(25,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15,19H,(H,24,25)
InChIKeyVXBZVCPXNAISNM-UHFFFAOYSA-N
XLogP5.62
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.70
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloro-N-diphenylphosphoryl-1-phenylethanamine?
The IUPAC name of 2,2,2-trichloro-N-diphenylphosphoryl-1-phenylethanamine (CID 122369831) is 2,2,2-trichloro-N-diphenylphosphoryl-1-phenylethanamine.
What is the SMILES notation for 2,2,2-trichloro-N-diphenylphosphoryl-1-phenylethanamine?
The canonical SMILES for 2,2,2-trichloro-N-diphenylphosphoryl-1-phenylethanamine is O=P(NC(c1ccccc1)C(Cl)(Cl)Cl)(c1ccccc1)c1ccccc1.
What is the InChIKey of 2,2,2-trichloro-N-diphenylphosphoryl-1-phenylethanamine?
The InChIKey is VXBZVCPXNAISNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl3NOP/c21-20(22,23)19(16-10-4-1-5-11-16)24-26(25,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15,19H,(H,24,25).
What are the key properties of 2,2,2-trichloro-N-diphenylphosphoryl-1-phenylethanamine?
2,2,2-trichloro-N-diphenylphosphoryl-1-phenylethanamine has a molecular weight of 424.70 g/mol, XLogP of 5.62, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloro-N-diphenylphosphoryl-1-phenylethanamine is sourced from PubChem (CID 122369831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).