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

C3H5ClF3NO2S — CID 20571259

IUPACN-(2-chloroethyl)-1,1,1-trifluoromethanesulfonamide
SMILESO=S(=O)(NCCCl)C(F)(F)F
InChIInChI=1S/C3H5ClF3NO2S/c4-1-2-8-11(9,10)3(5,6)7/h8H,1-2H2
InChIKeyRUEJABMADYGYTN-UHFFFAOYSA-N
MW211.59 g/mol
LogP0.66
Rot. Bonds3

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

N-(2-chloroethyl)-1,1,1-trifluoromethanesulfonamide (PubChem CID 20571259) has the molecular formula C3H5ClF3NO2S and a molecular weight of 211.59 g/mol. Its IUPAC name is N-(2-chloroethyl)-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-(2-chloroethyl)-1,1,1-trifluoromethanesulfonamide
PubChem CID20571259
Molecular FormulaC3H5ClF3NO2S
Molecular Weight211.59 g/mol
Exact Mass210.97
IUPAC NameN-(2-chloroethyl)-1,1,1-trifluoromethanesulfonamide
SMILESO=S(=O)(NCCCl)C(F)(F)F
InChIInChI=1S/C3H5ClF3NO2S/c4-1-2-8-11(9,10)3(5,6)7/h8H,1-2H2
InChIKeyRUEJABMADYGYTN-UHFFFAOYSA-N
XLogP0.66
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.59
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-(2-chloroethyl)-1,1,1-trifluoromethanesulfonamide (CID 20571259) is N-(2-chloroethyl)-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-(2-chloroethyl)-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-(2-chloroethyl)-1,1,1-trifluoromethanesulfonamide is O=S(=O)(NCCCl)C(F)(F)F.
What is the InChIKey of N-(2-chloroethyl)-1,1,1-trifluoromethanesulfonamide?
The InChIKey is RUEJABMADYGYTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5ClF3NO2S/c4-1-2-8-11(9,10)3(5,6)7/h8H,1-2H2.
What are the key properties of N-(2-chloroethyl)-1,1,1-trifluoromethanesulfonamide?
N-(2-chloroethyl)-1,1,1-trifluoromethanesulfonamide has a molecular weight of 211.59 g/mol, XLogP of 0.66, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 20571259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).