N-(2-cyanoethyl)-1,1,1-trifluoromethanesulfonamide

C4H5F3N2O2S — CID 139950052

IUPACN-(2-cyanoethyl)-1,1,1-trifluoromethanesulfonamide
SMILESN#CCCNS(=O)(=O)C(F)(F)F
InChIInChI=1S/C4H5F3N2O2S/c5-4(6,7)12(10,11)9-3-1-2-8/h9H,1,3H2
InChIKeyCJZCPXQUFOVXJM-UHFFFAOYSA-N
MW202.16 g/mol
LogP0.34
Rot. Bonds3

About N-(2-cyanoethyl)-1,1,1-trifluoromethanesulfonamide

N-(2-cyanoethyl)-1,1,1-trifluoromethanesulfonamide (PubChem CID 139950052) has the molecular formula C4H5F3N2O2S and a molecular weight of 202.16 g/mol. Its IUPAC name is N-(2-cyanoethyl)-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-1,1,1-trifluoromethanesulfonamide
PubChem CID139950052
Molecular FormulaC4H5F3N2O2S
Molecular Weight202.16 g/mol
Exact Mass202.00
IUPAC NameN-(2-cyanoethyl)-1,1,1-trifluoromethanesulfonamide
SMILESN#CCCNS(=O)(=O)C(F)(F)F
InChIInChI=1S/C4H5F3N2O2S/c5-4(6,7)12(10,11)9-3-1-2-8/h9H,1,3H2
InChIKeyCJZCPXQUFOVXJM-UHFFFAOYSA-N
XLogP0.34
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.16
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 N-(2-cyanoethyl)-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-(2-cyanoethyl)-1,1,1-trifluoromethanesulfonamide (CID 139950052) is N-(2-cyanoethyl)-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-(2-cyanoethyl)-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-(2-cyanoethyl)-1,1,1-trifluoromethanesulfonamide is N#CCCNS(=O)(=O)C(F)(F)F.
What is the InChIKey of N-(2-cyanoethyl)-1,1,1-trifluoromethanesulfonamide?
The InChIKey is CJZCPXQUFOVXJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5F3N2O2S/c5-4(6,7)12(10,11)9-3-1-2-8/h9H,1,3H2.
What are the key properties of N-(2-cyanoethyl)-1,1,1-trifluoromethanesulfonamide?
N-(2-cyanoethyl)-1,1,1-trifluoromethanesulfonamide has a molecular weight of 202.16 g/mol, XLogP of 0.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 139950052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).