(benzylamino) 2,2,2-trifluoroacetate

C9H8F3NO2 — CID 22069130

IUPAC(benzylamino) 2,2,2-trifluoroacetate
SMILESO=C(ONCc1ccccc1)C(F)(F)F
InChIInChI=1S/C9H8F3NO2/c10-9(11,12)8(14)15-13-6-7-4-2-1-3-5-7/h1-5,13H,6H2
InChIKeyZUBZSFRABHXCKS-UHFFFAOYSA-N
MW219.16 g/mol
LogP1.80
Rot. Bonds3

About (benzylamino) 2,2,2-trifluoroacetate

(benzylamino) 2,2,2-trifluoroacetate (PubChem CID 22069130) has the molecular formula C9H8F3NO2 and a molecular weight of 219.16 g/mol. Its IUPAC name is (benzylamino) 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(benzylamino) 2,2,2-trifluoroacetate
PubChem CID22069130
Molecular FormulaC9H8F3NO2
Molecular Weight219.16 g/mol
Exact Mass219.05
IUPAC Name(benzylamino) 2,2,2-trifluoroacetate
SMILESO=C(ONCc1ccccc1)C(F)(F)F
InChIInChI=1S/C9H8F3NO2/c10-9(11,12)8(14)15-13-6-7-4-2-1-3-5-7/h1-5,13H,6H2
InChIKeyZUBZSFRABHXCKS-UHFFFAOYSA-N
XLogP1.80
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.16
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (benzylamino) 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 (benzylamino) 2,2,2-trifluoroacetate?
The IUPAC name of (benzylamino) 2,2,2-trifluoroacetate (CID 22069130) is (benzylamino) 2,2,2-trifluoroacetate.
What is the SMILES notation for (benzylamino) 2,2,2-trifluoroacetate?
The canonical SMILES for (benzylamino) 2,2,2-trifluoroacetate is O=C(ONCc1ccccc1)C(F)(F)F.
What is the InChIKey of (benzylamino) 2,2,2-trifluoroacetate?
The InChIKey is ZUBZSFRABHXCKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3NO2/c10-9(11,12)8(14)15-13-6-7-4-2-1-3-5-7/h1-5,13H,6H2.
What are the key properties of (benzylamino) 2,2,2-trifluoroacetate?
(benzylamino) 2,2,2-trifluoroacetate has a molecular weight of 219.16 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (benzylamino) 2,2,2-trifluoroacetate is sourced from PubChem (CID 22069130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).