N-methyl-3-oxo-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]butanamide

C9H13F3N2O3 — CID 54876595

IUPACN-methyl-3-oxo-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]butanamide
SMILESCC(=O)CC(=O)N(C)CC(=O)NCC(F)(F)F
InChIInChI=1S/C9H13F3N2O3/c1-6(15)3-8(17)14(2)4-7(16)13-5-9(10,11)12/h3-5H2,1-2H3,(H,13,16)
InChIKeyXEHHWXNTSICMTA-UHFFFAOYSA-N
MW254.21 g/mol
LogP0.10
Rot. Bonds5

About N-methyl-3-oxo-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]butanamide

N-methyl-3-oxo-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]butanamide (PubChem CID 54876595) has the molecular formula C9H13F3N2O3 and a molecular weight of 254.21 g/mol. Its IUPAC name is N-methyl-3-oxo-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]butanamide.

Molecular Properties

Compound NameN-methyl-3-oxo-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]butanamide
PubChem CID54876595
Molecular FormulaC9H13F3N2O3
Molecular Weight254.21 g/mol
Exact Mass254.09
IUPAC NameN-methyl-3-oxo-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]butanamide
SMILESCC(=O)CC(=O)N(C)CC(=O)NCC(F)(F)F
InChIInChI=1S/C9H13F3N2O3/c1-6(15)3-8(17)14(2)4-7(16)13-5-9(10,11)12/h3-5H2,1-2H3,(H,13,16)
InChIKeyXEHHWXNTSICMTA-UHFFFAOYSA-N
XLogP0.10
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.21
LogP ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze N-methyl-3-oxo-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]butanamide with MolForge

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

Launch Full Analysis

Related Compounds

N-[2-(tert-butylamino)-2-oxoethyl]-N-methyl-3-oxobutanamide
CID 60951663
2-(4-aminophenyl)-N-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]acetamide
CID 60946474
2-methyl-3-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]-3-oxopropanoic acid
CID 114897590
2-(2-aminophenyl)-N-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]acetamide
CID 61110220
1-amino-N-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]cyclobutane-1-carboxamide
CID 81172740
N-methyl-N-[2-oxo-2-(propylamino)ethyl]-2-(2,2,2-trifluoroethylamino)acetamide
CID 78914805
1-amino-N-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]cyclohexane-1-carboxamide
CID 60946592
3-amino-4-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]-4-oxobutanoic acid
CID 64894367
2-(3-aminophenyl)-N-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]acetamide
CID 62498364
2-amino-3-methoxy-N-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]propanamide
CID 81082824
4-amino-N,1-dimethyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]pyrrole-2-carboxamide
CID 61110785
N-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-2H-triazole-4-carboxamide
CID 112733475

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-oxo-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]butanamide?
The IUPAC name of N-methyl-3-oxo-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]butanamide (CID 54876595) is N-methyl-3-oxo-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]butanamide.
What is the SMILES notation for N-methyl-3-oxo-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]butanamide?
The canonical SMILES for N-methyl-3-oxo-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]butanamide is CC(=O)CC(=O)N(C)CC(=O)NCC(F)(F)F.
What is the InChIKey of N-methyl-3-oxo-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]butanamide?
The InChIKey is XEHHWXNTSICMTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2O3/c1-6(15)3-8(17)14(2)4-7(16)13-5-9(10,11)12/h3-5H2,1-2H3,(H,13,16).
What are the key properties of N-methyl-3-oxo-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]butanamide?
N-methyl-3-oxo-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]butanamide has a molecular weight of 254.21 g/mol, XLogP of 0.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-oxo-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]butanamide is sourced from PubChem (CID 54876595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).