N-(cyanomethyl)-2,2,2-trifluoro-N-(2-methylsulfonylethyl)acetamide

C7H9F3N2O3S — CID 21303223

IUPACN-(cyanomethyl)-2,2,2-trifluoro-N-(2-methylsulfonylethyl)acetamide
SMILESCS(=O)(=O)CCN(CC#N)C(=O)C(F)(F)F
InChIInChI=1S/C7H9F3N2O3S/c1-16(14,15)5-4-12(3-2-11)6(13)7(8,9)10/h3-5H2,1H3
InChIKeyHLXKAJMRANUPQP-UHFFFAOYSA-N
MW258.22 g/mol
LogP-0.05
Rot. Bonds4

About N-(cyanomethyl)-2,2,2-trifluoro-N-(2-methylsulfonylethyl)acetamide

N-(cyanomethyl)-2,2,2-trifluoro-N-(2-methylsulfonylethyl)acetamide (PubChem CID 21303223) has the molecular formula C7H9F3N2O3S and a molecular weight of 258.22 g/mol. Its IUPAC name is N-(cyanomethyl)-2,2,2-trifluoro-N-(2-methylsulfonylethyl)acetamide.

Molecular Properties

Compound NameN-(cyanomethyl)-2,2,2-trifluoro-N-(2-methylsulfonylethyl)acetamide
PubChem CID21303223
Molecular FormulaC7H9F3N2O3S
Molecular Weight258.22 g/mol
Exact Mass258.03
IUPAC NameN-(cyanomethyl)-2,2,2-trifluoro-N-(2-methylsulfonylethyl)acetamide
SMILESCS(=O)(=O)CCN(CC#N)C(=O)C(F)(F)F
InChIInChI=1S/C7H9F3N2O3S/c1-16(14,15)5-4-12(3-2-11)6(13)7(8,9)10/h3-5H2,1H3
InChIKeyHLXKAJMRANUPQP-UHFFFAOYSA-N
XLogP-0.05
TPSA78.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.22
LogP ≤ 5-0.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(cyanomethyl)-2,2,2-trifluoro-N-(2-methylsulfonylethyl)acetamide 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 N-(cyanomethyl)-2,2,2-trifluoro-N-(2-methylsulfonylethyl)acetamide?
The IUPAC name of N-(cyanomethyl)-2,2,2-trifluoro-N-(2-methylsulfonylethyl)acetamide (CID 21303223) is N-(cyanomethyl)-2,2,2-trifluoro-N-(2-methylsulfonylethyl)acetamide.
What is the SMILES notation for N-(cyanomethyl)-2,2,2-trifluoro-N-(2-methylsulfonylethyl)acetamide?
The canonical SMILES for N-(cyanomethyl)-2,2,2-trifluoro-N-(2-methylsulfonylethyl)acetamide is CS(=O)(=O)CCN(CC#N)C(=O)C(F)(F)F.
What is the InChIKey of N-(cyanomethyl)-2,2,2-trifluoro-N-(2-methylsulfonylethyl)acetamide?
The InChIKey is HLXKAJMRANUPQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3N2O3S/c1-16(14,15)5-4-12(3-2-11)6(13)7(8,9)10/h3-5H2,1H3.
What are the key properties of N-(cyanomethyl)-2,2,2-trifluoro-N-(2-methylsulfonylethyl)acetamide?
N-(cyanomethyl)-2,2,2-trifluoro-N-(2-methylsulfonylethyl)acetamide has a molecular weight of 258.22 g/mol, XLogP of -0.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-2,2,2-trifluoro-N-(2-methylsulfonylethyl)acetamide is sourced from PubChem (CID 21303223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).