1-cyano-N-[2-(2,2,2-trifluoroethoxy)ethyl]methanesulfonamide

C6H9F3N2O3S — CID 63828307

IUPAC1-cyano-N-[2-(2,2,2-trifluoroethoxy)ethyl]methanesulfonamide
SMILESN#CCS(=O)(=O)NCCOCC(F)(F)F
InChIInChI=1S/C6H9F3N2O3S/c7-6(8,9)5-14-3-2-11-15(12,13)4-1-10/h11H,2-5H2
InChIKeyRUDYMSCKSVGILJ-UHFFFAOYSA-N
MW246.21 g/mol
LogP0.01
Rot. Bonds6

About 1-cyano-N-[2-(2,2,2-trifluoroethoxy)ethyl]methanesulfonamide

1-cyano-N-[2-(2,2,2-trifluoroethoxy)ethyl]methanesulfonamide (PubChem CID 63828307) has the molecular formula C6H9F3N2O3S and a molecular weight of 246.21 g/mol. Its IUPAC name is 1-cyano-N-[2-(2,2,2-trifluoroethoxy)ethyl]methanesulfonamide.

Molecular Properties

Compound Name1-cyano-N-[2-(2,2,2-trifluoroethoxy)ethyl]methanesulfonamide
PubChem CID63828307
Molecular FormulaC6H9F3N2O3S
Molecular Weight246.21 g/mol
Exact Mass246.03
IUPAC Name1-cyano-N-[2-(2,2,2-trifluoroethoxy)ethyl]methanesulfonamide
SMILESN#CCS(=O)(=O)NCCOCC(F)(F)F
InChIInChI=1S/C6H9F3N2O3S/c7-6(8,9)5-14-3-2-11-15(12,13)4-1-10/h11H,2-5H2
InChIKeyRUDYMSCKSVGILJ-UHFFFAOYSA-N
XLogP0.01
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.21
LogP ≤ 50.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-cyano-N-[2-(2,2,2-trifluoroethoxy)ethyl]methanesulfonamide?
The IUPAC name of 1-cyano-N-[2-(2,2,2-trifluoroethoxy)ethyl]methanesulfonamide (CID 63828307) is 1-cyano-N-[2-(2,2,2-trifluoroethoxy)ethyl]methanesulfonamide.
What is the SMILES notation for 1-cyano-N-[2-(2,2,2-trifluoroethoxy)ethyl]methanesulfonamide?
The canonical SMILES for 1-cyano-N-[2-(2,2,2-trifluoroethoxy)ethyl]methanesulfonamide is N#CCS(=O)(=O)NCCOCC(F)(F)F.
What is the InChIKey of 1-cyano-N-[2-(2,2,2-trifluoroethoxy)ethyl]methanesulfonamide?
The InChIKey is RUDYMSCKSVGILJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F3N2O3S/c7-6(8,9)5-14-3-2-11-15(12,13)4-1-10/h11H,2-5H2.
What are the key properties of 1-cyano-N-[2-(2,2,2-trifluoroethoxy)ethyl]methanesulfonamide?
1-cyano-N-[2-(2,2,2-trifluoroethoxy)ethyl]methanesulfonamide has a molecular weight of 246.21 g/mol, XLogP of 0.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-N-[2-(2,2,2-trifluoroethoxy)ethyl]methanesulfonamide is sourced from PubChem (CID 63828307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).