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

C7H9F3N2OS — CID 21303222

IUPACN-(cyanomethyl)-2,2,2-trifluoro-N-(2-methylsulfanylethyl)acetamide
SMILESCSCCN(CC#N)C(=O)C(F)(F)F
InChIInChI=1S/C7H9F3N2OS/c1-14-5-4-12(3-2-11)6(13)7(8,9)10/h3-5H2,1H3
InChIKeyDRJVOUZXMIWBOL-UHFFFAOYSA-N
MW226.22 g/mol
LogP1.26
Rot. Bonds4

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

N-(cyanomethyl)-2,2,2-trifluoro-N-(2-methylsulfanylethyl)acetamide (PubChem CID 21303222) has the molecular formula C7H9F3N2OS and a molecular weight of 226.22 g/mol. Its IUPAC name is N-(cyanomethyl)-2,2,2-trifluoro-N-(2-methylsulfanylethyl)acetamide.

Molecular Properties

Compound NameN-(cyanomethyl)-2,2,2-trifluoro-N-(2-methylsulfanylethyl)acetamide
PubChem CID21303222
Molecular FormulaC7H9F3N2OS
Molecular Weight226.22 g/mol
Exact Mass226.04
IUPAC NameN-(cyanomethyl)-2,2,2-trifluoro-N-(2-methylsulfanylethyl)acetamide
SMILESCSCCN(CC#N)C(=O)C(F)(F)F
InChIInChI=1S/C7H9F3N2OS/c1-14-5-4-12(3-2-11)6(13)7(8,9)10/h3-5H2,1H3
InChIKeyDRJVOUZXMIWBOL-UHFFFAOYSA-N
XLogP1.26
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.22
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-2,2,2-trifluoro-N-(2-methylsulfanylethyl)acetamide?
The IUPAC name of N-(cyanomethyl)-2,2,2-trifluoro-N-(2-methylsulfanylethyl)acetamide (CID 21303222) is N-(cyanomethyl)-2,2,2-trifluoro-N-(2-methylsulfanylethyl)acetamide.
What is the SMILES notation for N-(cyanomethyl)-2,2,2-trifluoro-N-(2-methylsulfanylethyl)acetamide?
The canonical SMILES for N-(cyanomethyl)-2,2,2-trifluoro-N-(2-methylsulfanylethyl)acetamide is CSCCN(CC#N)C(=O)C(F)(F)F.
What is the InChIKey of N-(cyanomethyl)-2,2,2-trifluoro-N-(2-methylsulfanylethyl)acetamide?
The InChIKey is DRJVOUZXMIWBOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3N2OS/c1-14-5-4-12(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-methylsulfanylethyl)acetamide?
N-(cyanomethyl)-2,2,2-trifluoro-N-(2-methylsulfanylethyl)acetamide has a molecular weight of 226.22 g/mol, XLogP of 1.26, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-2,2,2-trifluoro-N-(2-methylsulfanylethyl)acetamide is sourced from PubChem (CID 21303222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).