(dibenzylamino) 2,2,2-trifluoroacetate

C16H14F3NO2 — CID 57038563

IUPAC(dibenzylamino) 2,2,2-trifluoroacetate
SMILESO=C(ON(Cc1ccccc1)Cc1ccccc1)C(F)(F)F
InChIInChI=1S/C16H14F3NO2/c17-16(18,19)15(21)22-20(11-13-7-3-1-4-8-13)12-14-9-5-2-6-10-14/h1-10H,11-12H2
InChIKeyQPIIVIJTEONYQR-UHFFFAOYSA-N
MW309.29 g/mol
LogP3.71
Rot. Bonds5

About (dibenzylamino) 2,2,2-trifluoroacetate

(dibenzylamino) 2,2,2-trifluoroacetate (PubChem CID 57038563) has the molecular formula C16H14F3NO2 and a molecular weight of 309.29 g/mol. Its IUPAC name is (dibenzylamino) 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(dibenzylamino) 2,2,2-trifluoroacetate
PubChem CID57038563
Molecular FormulaC16H14F3NO2
Molecular Weight309.29 g/mol
Exact Mass309.10
IUPAC Name(dibenzylamino) 2,2,2-trifluoroacetate
SMILESO=C(ON(Cc1ccccc1)Cc1ccccc1)C(F)(F)F
InChIInChI=1S/C16H14F3NO2/c17-16(18,19)15(21)22-20(11-13-7-3-1-4-8-13)12-14-9-5-2-6-10-14/h1-10H,11-12H2
InChIKeyQPIIVIJTEONYQR-UHFFFAOYSA-N
XLogP3.71
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.29
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (dibenzylamino) 2,2,2-trifluoroacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (dibenzylamino) 2,2,2-trifluoroacetate?
The IUPAC name of (dibenzylamino) 2,2,2-trifluoroacetate (CID 57038563) is (dibenzylamino) 2,2,2-trifluoroacetate.
What is the SMILES notation for (dibenzylamino) 2,2,2-trifluoroacetate?
The canonical SMILES for (dibenzylamino) 2,2,2-trifluoroacetate is O=C(ON(Cc1ccccc1)Cc1ccccc1)C(F)(F)F.
What is the InChIKey of (dibenzylamino) 2,2,2-trifluoroacetate?
The InChIKey is QPIIVIJTEONYQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3NO2/c17-16(18,19)15(21)22-20(11-13-7-3-1-4-8-13)12-14-9-5-2-6-10-14/h1-10H,11-12H2.
What are the key properties of (dibenzylamino) 2,2,2-trifluoroacetate?
(dibenzylamino) 2,2,2-trifluoroacetate has a molecular weight of 309.29 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (dibenzylamino) 2,2,2-trifluoroacetate is sourced from PubChem (CID 57038563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).