2,2,2-trifluoro-N-[(5-nitrothiophen-2-yl)methyl]acetamide

C7H5F3N2O3S — CID 21131886

IUPAC2,2,2-trifluoro-N-[(5-nitrothiophen-2-yl)methyl]acetamide
SMILESO=C(NCc1ccc([N+](=O)[O-])s1)C(F)(F)F
InChIInChI=1S/C7H5F3N2O3S/c8-7(9,10)6(13)11-3-4-1-2-5(16-4)12(14)15/h1-2H,3H2,(H,11,13)
InChIKeyZXIDHMKFABITJJ-UHFFFAOYSA-N
MW254.19 g/mol
LogP1.83
Rot. Bonds3

About 2,2,2-trifluoro-N-[(5-nitrothiophen-2-yl)methyl]acetamide

2,2,2-trifluoro-N-[(5-nitrothiophen-2-yl)methyl]acetamide (PubChem CID 21131886) has the molecular formula C7H5F3N2O3S and a molecular weight of 254.19 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[(5-nitrothiophen-2-yl)methyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[(5-nitrothiophen-2-yl)methyl]acetamide
PubChem CID21131886
Molecular FormulaC7H5F3N2O3S
Molecular Weight254.19 g/mol
Exact Mass254.00
IUPAC Name2,2,2-trifluoro-N-[(5-nitrothiophen-2-yl)methyl]acetamide
SMILESO=C(NCc1ccc([N+](=O)[O-])s1)C(F)(F)F
InChIInChI=1S/C7H5F3N2O3S/c8-7(9,10)6(13)11-3-4-1-2-5(16-4)12(14)15/h1-2H,3H2,(H,11,13)
InChIKeyZXIDHMKFABITJJ-UHFFFAOYSA-N
XLogP1.83
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.19
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,2,2-trifluoro-N-[(5-nitrothiophen-2-yl)methyl]acetamide 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

2-nitro-N-prop-2-enylthiophene-5-carboxamide
CID 4208819
5-nitro-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide
CID 7535364
N-[(5-aminothiophen-2-yl)methyl]-2,2,2-trifluoroacetamide
CID 85809582
5-fluoro-3-[(5-nitrothiophen-2-yl)methyl]-1H-pyrimidine-2,4-dione
CID 162718174
5-Fluoro-1-[(5-nitrothiophen-2-yl)methyl]pyrimidine-2,4-dione
CID 162718178
2,2,2-trifluoro-N-methyl-N-[2-(5-nitrothiophen-2-yl)ethyl]acetamide
CID 164898288
2-(2,2-difluoroethoxy)-N-[(5-nitrothiophen-2-yl)methyl]ethanamine
CID 103080939
2,2,2-trifluoro-N-[(5-nitrothiophen-2-yl)methyl]ethanamine
CID 103275766
2,2,3,3-tetrafluoro-N-[(5-nitrothiophen-2-yl)methyl]propan-1-amine
CID 103529504
N-[(5-nitrothiophen-2-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine
CID 104097624
N-[(5-nitrothiophen-2-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
CID 104097777
1,1,1-Trifluoro-3-[(5-nitrothiophen-2-yl)methylamino]propan-2-ol
CID 104097899

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[(5-nitrothiophen-2-yl)methyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[(5-nitrothiophen-2-yl)methyl]acetamide (CID 21131886) is 2,2,2-trifluoro-N-[(5-nitrothiophen-2-yl)methyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[(5-nitrothiophen-2-yl)methyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[(5-nitrothiophen-2-yl)methyl]acetamide is O=C(NCc1ccc([N+](=O)[O-])s1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-N-[(5-nitrothiophen-2-yl)methyl]acetamide?
The InChIKey is ZXIDHMKFABITJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F3N2O3S/c8-7(9,10)6(13)11-3-4-1-2-5(16-4)12(14)15/h1-2H,3H2,(H,11,13).
What are the key properties of 2,2,2-trifluoro-N-[(5-nitrothiophen-2-yl)methyl]acetamide?
2,2,2-trifluoro-N-[(5-nitrothiophen-2-yl)methyl]acetamide has a molecular weight of 254.19 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[(5-nitrothiophen-2-yl)methyl]acetamide is sourced from PubChem (CID 21131886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).