[benzyl-(2,2,2-trifluoro-1-phenylethyl)amino] benzoate

C22H18F3NO2 — CID 175391277

IUPAC[benzyl-(2,2,2-trifluoro-1-phenylethyl)amino] benzoate
SMILESO=C(ON(Cc1ccccc1)C(c1ccccc1)C(F)(F)F)c1ccccc1
InChIInChI=1S/C22H18F3NO2/c23-22(24,25)20(18-12-6-2-7-13-18)26(16-17-10-4-1-5-11-17)28-21(27)19-14-8-3-9-15-19/h1-15,20H,16H2
InChIKeyOKONOBPMLBKUSH-UHFFFAOYSA-N
MW385.39 g/mol
LogP5.56
Rot. Bonds6

About [benzyl-(2,2,2-trifluoro-1-phenylethyl)amino] benzoate

[benzyl-(2,2,2-trifluoro-1-phenylethyl)amino] benzoate (PubChem CID 175391277) has the molecular formula C22H18F3NO2 and a molecular weight of 385.39 g/mol. Its IUPAC name is [benzyl-(2,2,2-trifluoro-1-phenylethyl)amino] benzoate.

Molecular Properties

Compound Name[benzyl-(2,2,2-trifluoro-1-phenylethyl)amino] benzoate
PubChem CID175391277
Molecular FormulaC22H18F3NO2
Molecular Weight385.39 g/mol
Exact Mass385.13
IUPAC Name[benzyl-(2,2,2-trifluoro-1-phenylethyl)amino] benzoate
SMILESO=C(ON(Cc1ccccc1)C(c1ccccc1)C(F)(F)F)c1ccccc1
InChIInChI=1S/C22H18F3NO2/c23-22(24,25)20(18-12-6-2-7-13-18)26(16-17-10-4-1-5-11-17)28-21(27)19-14-8-3-9-15-19/h1-15,20H,16H2
InChIKeyOKONOBPMLBKUSH-UHFFFAOYSA-N
XLogP5.56
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.39
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [benzyl-(2,2,2-trifluoro-1-phenylethyl)amino] benzoate?
The IUPAC name of [benzyl-(2,2,2-trifluoro-1-phenylethyl)amino] benzoate (CID 175391277) is [benzyl-(2,2,2-trifluoro-1-phenylethyl)amino] benzoate.
What is the SMILES notation for [benzyl-(2,2,2-trifluoro-1-phenylethyl)amino] benzoate?
The canonical SMILES for [benzyl-(2,2,2-trifluoro-1-phenylethyl)amino] benzoate is O=C(ON(Cc1ccccc1)C(c1ccccc1)C(F)(F)F)c1ccccc1.
What is the InChIKey of [benzyl-(2,2,2-trifluoro-1-phenylethyl)amino] benzoate?
The InChIKey is OKONOBPMLBKUSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3NO2/c23-22(24,25)20(18-12-6-2-7-13-18)26(16-17-10-4-1-5-11-17)28-21(27)19-14-8-3-9-15-19/h1-15,20H,16H2.
What are the key properties of [benzyl-(2,2,2-trifluoro-1-phenylethyl)amino] benzoate?
[benzyl-(2,2,2-trifluoro-1-phenylethyl)amino] benzoate has a molecular weight of 385.39 g/mol, XLogP of 5.56, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [benzyl-(2,2,2-trifluoro-1-phenylethyl)amino] benzoate is sourced from PubChem (CID 175391277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).