2,2,2-trichloro-N-diphenylphosphoryl-1-[4-(trifluoromethyl)phenyl]ethanamine

C21H16Cl3F3NOP — CID 122369834

IUPAC2,2,2-trichloro-N-diphenylphosphoryl-1-[4-(trifluoromethyl)phenyl]ethanamine
SMILESO=P(NC(c1ccc(C(F)(F)F)cc1)C(Cl)(Cl)Cl)(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H16Cl3F3NOP/c22-20(23,24)19(15-11-13-16(14-12-15)21(25,26)27)28-30(29,17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-14,19H,(H,28,29)
InChIKeyKKQMYSKKHDHZKT-UHFFFAOYSA-N
MW492.69 g/mol
LogP6.64
Rot. Bonds5

About 2,2,2-trichloro-N-diphenylphosphoryl-1-[4-(trifluoromethyl)phenyl]ethanamine

2,2,2-trichloro-N-diphenylphosphoryl-1-[4-(trifluoromethyl)phenyl]ethanamine (PubChem CID 122369834) has the molecular formula C21H16Cl3F3NOP and a molecular weight of 492.69 g/mol. Its IUPAC name is 2,2,2-trichloro-N-diphenylphosphoryl-1-[4-(trifluoromethyl)phenyl]ethanamine.

Molecular Properties

Compound Name2,2,2-trichloro-N-diphenylphosphoryl-1-[4-(trifluoromethyl)phenyl]ethanamine
PubChem CID122369834
Molecular FormulaC21H16Cl3F3NOP
Molecular Weight492.69 g/mol
Exact Mass491.00
IUPAC Name2,2,2-trichloro-N-diphenylphosphoryl-1-[4-(trifluoromethyl)phenyl]ethanamine
SMILESO=P(NC(c1ccc(C(F)(F)F)cc1)C(Cl)(Cl)Cl)(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H16Cl3F3NOP/c22-20(23,24)19(15-11-13-16(14-12-15)21(25,26)27)28-30(29,17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-14,19H,(H,28,29)
InChIKeyKKQMYSKKHDHZKT-UHFFFAOYSA-N
XLogP6.64
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.69
LogP ≤ 56.64
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-[4-(trifluoromethyl)phenyl]ethanamine?
The IUPAC name of 2,2,2-trichloro-N-diphenylphosphoryl-1-[4-(trifluoromethyl)phenyl]ethanamine (CID 122369834) is 2,2,2-trichloro-N-diphenylphosphoryl-1-[4-(trifluoromethyl)phenyl]ethanamine.
What is the SMILES notation for 2,2,2-trichloro-N-diphenylphosphoryl-1-[4-(trifluoromethyl)phenyl]ethanamine?
The canonical SMILES for 2,2,2-trichloro-N-diphenylphosphoryl-1-[4-(trifluoromethyl)phenyl]ethanamine is O=P(NC(c1ccc(C(F)(F)F)cc1)C(Cl)(Cl)Cl)(c1ccccc1)c1ccccc1.
What is the InChIKey of 2,2,2-trichloro-N-diphenylphosphoryl-1-[4-(trifluoromethyl)phenyl]ethanamine?
The InChIKey is KKQMYSKKHDHZKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl3F3NOP/c22-20(23,24)19(15-11-13-16(14-12-15)21(25,26)27)28-30(29,17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-14,19H,(H,28,29).
What are the key properties of 2,2,2-trichloro-N-diphenylphosphoryl-1-[4-(trifluoromethyl)phenyl]ethanamine?
2,2,2-trichloro-N-diphenylphosphoryl-1-[4-(trifluoromethyl)phenyl]ethanamine has a molecular weight of 492.69 g/mol, XLogP of 6.64, 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-[4-(trifluoromethyl)phenyl]ethanamine is sourced from PubChem (CID 122369834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).