3-[benzyl-(2,2,2-trichloroacetyl)amino]propanamide

C12H13Cl3N2O2 — CID 154136275

IUPAC3-[benzyl-(2,2,2-trichloroacetyl)amino]propanamide
SMILESNC(=O)CCN(Cc1ccccc1)C(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C12H13Cl3N2O2/c13-12(14,15)11(19)17(7-6-10(16)18)8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H2,16,18)
InChIKeyAETQPFGDQMISHC-UHFFFAOYSA-N
MW323.61 g/mol
LogP2.26
Rot. Bonds5

About 3-[benzyl-(2,2,2-trichloroacetyl)amino]propanamide

3-[benzyl-(2,2,2-trichloroacetyl)amino]propanamide (PubChem CID 154136275) has the molecular formula C12H13Cl3N2O2 and a molecular weight of 323.61 g/mol. Its IUPAC name is 3-[benzyl-(2,2,2-trichloroacetyl)amino]propanamide.

Molecular Properties

Compound Name3-[benzyl-(2,2,2-trichloroacetyl)amino]propanamide
PubChem CID154136275
Molecular FormulaC12H13Cl3N2O2
Molecular Weight323.61 g/mol
Exact Mass322.00
IUPAC Name3-[benzyl-(2,2,2-trichloroacetyl)amino]propanamide
SMILESNC(=O)CCN(Cc1ccccc1)C(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C12H13Cl3N2O2/c13-12(14,15)11(19)17(7-6-10(16)18)8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H2,16,18)
InChIKeyAETQPFGDQMISHC-UHFFFAOYSA-N
XLogP2.26
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.61
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-(3-amino-3-oxopropyl)-N-benzyl-2,2-dimethylpropanamide
CID 115426371
1-N,4-N-bis(3-amino-3-oxopropyl)-1-N,4-N-dibenzylbenzene-1,4-dicarboxamide
CID 28642997
N,N'-bis(3-amino-3-oxopropyl)-N,N'-dibenzylhexanediamide
CID 28642999
N-(3-amino-3-oxopropyl)-N-benzyl-2-chlorobenzamide
CID 28642307
3-[benzyl(prop-2-enoyl)amino]propanamide
CID 54875316
5-[(3-amino-3-oxopropyl)-benzylamino]-5-oxopentanoic acid
CID 28642443
3-[benzyl-[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]propanamide
CID 115949721
N-(3-amino-3-oxopropyl)-N-benzyl-3,5-dichlorobenzamide
CID 28642575
N',N'-dibenzylbutanediamide
CID 101024490
3-[benzyl(methylcarbamothioyl)amino]propanamide
CID 24540897
N-(3-amino-3-oxopropyl)-N-benzyl-2-iodobenzamide
CID 28642305
4-[(3-amino-3-oxopropyl)-benzylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120672388

Frequently Asked Questions

What is the IUPAC name of 3-[benzyl-(2,2,2-trichloroacetyl)amino]propanamide?
The IUPAC name of 3-[benzyl-(2,2,2-trichloroacetyl)amino]propanamide (CID 154136275) is 3-[benzyl-(2,2,2-trichloroacetyl)amino]propanamide.
What is the SMILES notation for 3-[benzyl-(2,2,2-trichloroacetyl)amino]propanamide?
The canonical SMILES for 3-[benzyl-(2,2,2-trichloroacetyl)amino]propanamide is NC(=O)CCN(Cc1ccccc1)C(=O)C(Cl)(Cl)Cl.
What is the InChIKey of 3-[benzyl-(2,2,2-trichloroacetyl)amino]propanamide?
The InChIKey is AETQPFGDQMISHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl3N2O2/c13-12(14,15)11(19)17(7-6-10(16)18)8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H2,16,18).
What are the key properties of 3-[benzyl-(2,2,2-trichloroacetyl)amino]propanamide?
3-[benzyl-(2,2,2-trichloroacetyl)amino]propanamide has a molecular weight of 323.61 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl-(2,2,2-trichloroacetyl)amino]propanamide is sourced from PubChem (CID 154136275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).