dimethyl(phenylcarbamoyl)azanium;2,2,2-trichloroacetate

C11H13Cl3N2O3 — CID 20565

IUPACdimethyl(phenylcarbamoyl)azanium;2,2,2-trichloroacetate
SMILESC[NH+](C)C(=O)Nc1ccccc1.O=C([O-])C(Cl)(Cl)Cl
InChIInChI=1S/C9H12N2O.C2HCl3O2/c1-11(2)9(12)10-8-6-4-3-5-7-8;3-2(4,5)1(6)7/h3-7H,1-2H3,(H,10,12);(H,6,7)
InChIKeyXDWSZOWLJIWERG-UHFFFAOYSA-N
MW327.60 g/mol
LogP0.47
Rot. Bonds1

About dimethyl(phenylcarbamoyl)azanium;2,2,2-trichloroacetate

dimethyl(phenylcarbamoyl)azanium;2,2,2-trichloroacetate (PubChem CID 20565) has the molecular formula C11H13Cl3N2O3 and a molecular weight of 327.60 g/mol. Its IUPAC name is dimethyl(phenylcarbamoyl)azanium;2,2,2-trichloroacetate.

Molecular Properties

Compound Namedimethyl(phenylcarbamoyl)azanium;2,2,2-trichloroacetate
PubChem CID20565
Molecular FormulaC11H13Cl3N2O3
Molecular Weight327.60 g/mol
Exact Mass326.00
IUPAC Namedimethyl(phenylcarbamoyl)azanium;2,2,2-trichloroacetate
SMILESC[NH+](C)C(=O)Nc1ccccc1.O=C([O-])C(Cl)(Cl)Cl
InChIInChI=1S/C9H12N2O.C2HCl3O2/c1-11(2)9(12)10-8-6-4-3-5-7-8;3-2(4,5)1(6)7/h3-7H,1-2H3,(H,10,12);(H,6,7)
InChIKeyXDWSZOWLJIWERG-UHFFFAOYSA-N
XLogP0.47
TPSA73.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.60
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze dimethyl(phenylcarbamoyl)azanium;2,2,2-trichloroacetate 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 dimethyl(phenylcarbamoyl)azanium;2,2,2-trichloroacetate?
The IUPAC name of dimethyl(phenylcarbamoyl)azanium;2,2,2-trichloroacetate (CID 20565) is dimethyl(phenylcarbamoyl)azanium;2,2,2-trichloroacetate.
What is the SMILES notation for dimethyl(phenylcarbamoyl)azanium;2,2,2-trichloroacetate?
The canonical SMILES for dimethyl(phenylcarbamoyl)azanium;2,2,2-trichloroacetate is C[NH+](C)C(=O)Nc1ccccc1.O=C([O-])C(Cl)(Cl)Cl.
What is the InChIKey of dimethyl(phenylcarbamoyl)azanium;2,2,2-trichloroacetate?
The InChIKey is XDWSZOWLJIWERG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O.C2HCl3O2/c1-11(2)9(12)10-8-6-4-3-5-7-8;3-2(4,5)1(6)7/h3-7H,1-2H3,(H,10,12);(H,6,7).
What are the key properties of dimethyl(phenylcarbamoyl)azanium;2,2,2-trichloroacetate?
dimethyl(phenylcarbamoyl)azanium;2,2,2-trichloroacetate has a molecular weight of 327.60 g/mol, XLogP of 0.47, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl(phenylcarbamoyl)azanium;2,2,2-trichloroacetate is sourced from PubChem (CID 20565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).