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

C9H9F3N2O3S — CID 164898288

IUPAC2,2,2-trifluoro-N-methyl-N-[2-(5-nitrothiophen-2-yl)ethyl]acetamide
SMILESCN(CCc1ccc([N+](=O)[O-])s1)C(=O)C(F)(F)F
InChIInChI=1S/C9H9F3N2O3S/c1-13(8(15)9(10,11)12)5-4-6-2-3-7(18-6)14(16)17/h2-3H,4-5H2,1H3
InChIKeyYFWDLJMPJHIMPZ-UHFFFAOYSA-N
MW282.24 g/mol
LogP2.22
Rot. Bonds4

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

2,2,2-trifluoro-N-methyl-N-[2-(5-nitrothiophen-2-yl)ethyl]acetamide (PubChem CID 164898288) has the molecular formula C9H9F3N2O3S and a molecular weight of 282.24 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-methyl-N-[2-(5-nitrothiophen-2-yl)ethyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-methyl-N-[2-(5-nitrothiophen-2-yl)ethyl]acetamide
PubChem CID164898288
Molecular FormulaC9H9F3N2O3S
Molecular Weight282.24 g/mol
Exact Mass282.03
IUPAC Name2,2,2-trifluoro-N-methyl-N-[2-(5-nitrothiophen-2-yl)ethyl]acetamide
SMILESCN(CCc1ccc([N+](=O)[O-])s1)C(=O)C(F)(F)F
InChIInChI=1S/C9H9F3N2O3S/c1-13(8(15)9(10,11)12)5-4-6-2-3-7(18-6)14(16)17/h2-3H,4-5H2,1H3
InChIKeyYFWDLJMPJHIMPZ-UHFFFAOYSA-N
XLogP2.22
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.24
LogP ≤ 52.22
H-Bond Donors ≤ 50
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'}

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Related Compounds

(E)-3-(5-nitrothiophen-2-yl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 6011097
(E)-1-(3,5-dimethylpiperidin-1-yl)-3-(5-nitrothiophen-2-yl)prop-2-en-1-one
CID 6012169
(E)-3-(5-nitrothiophen-2-yl)-1-(piperidin-1-yl)prop-2-en-1-one
CID 6115727
(Z)-3-isopropyl-5-((5-nitrothiophen-2-yl)methylene)-2-thioxothiazolidin-4-one
CID 2140441
2,2,2-trifluoro-N-[(5-nitrothiophen-2-yl)methyl]acetamide
CID 21131886
N-[2-(5-aminothiophen-2-yl)ethyl]-2,2,2-trifluoro-N-methylacetamide
CID 164898284
3-(5-Nitro-2-thiophenyl)-1-(1-pyrrolidinyl)-2-propen-1-one
CID 4105094
2,2,3,3-tetrafluoro-N-[(5-nitrothiophen-2-yl)methyl]propan-1-amine
CID 103529504
3,3,3-trifluoro-N-[(5-nitrothiophen-2-yl)methyl]propan-1-amine
CID 104098258
5,5,5-trifluoro-N-[(5-nitrothiophen-2-yl)methyl]pentan-1-amine
CID 104098454
N-(2-bromoethyl)-5-nitro-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide
CID 108061154
2-[(5-Nitrothiophen-2-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 108406934

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-methyl-N-[2-(5-nitrothiophen-2-yl)ethyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-methyl-N-[2-(5-nitrothiophen-2-yl)ethyl]acetamide (CID 164898288) is 2,2,2-trifluoro-N-methyl-N-[2-(5-nitrothiophen-2-yl)ethyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-methyl-N-[2-(5-nitrothiophen-2-yl)ethyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-methyl-N-[2-(5-nitrothiophen-2-yl)ethyl]acetamide is CN(CCc1ccc([N+](=O)[O-])s1)C(=O)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-N-methyl-N-[2-(5-nitrothiophen-2-yl)ethyl]acetamide?
The InChIKey is YFWDLJMPJHIMPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2O3S/c1-13(8(15)9(10,11)12)5-4-6-2-3-7(18-6)14(16)17/h2-3H,4-5H2,1H3.
What are the key properties of 2,2,2-trifluoro-N-methyl-N-[2-(5-nitrothiophen-2-yl)ethyl]acetamide?
2,2,2-trifluoro-N-methyl-N-[2-(5-nitrothiophen-2-yl)ethyl]acetamide has a molecular weight of 282.24 g/mol, XLogP of 2.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-methyl-N-[2-(5-nitrothiophen-2-yl)ethyl]acetamide is sourced from PubChem (CID 164898288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).