2-[2-chloroethylsulfonyl(2,2,2-trifluoroethyl)amino]-N,N-dimethylacetamide

C8H14ClF3N2O3S — CID 107651103

IUPAC2-[2-chloroethylsulfonyl(2,2,2-trifluoroethyl)amino]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN(CC(F)(F)F)S(=O)(=O)CCCl
InChIInChI=1S/C8H14ClF3N2O3S/c1-13(2)7(15)5-14(6-8(10,11)12)18(16,17)4-3-9/h3-6H2,1-2H3
InChIKeyXPEGNLLBDFZJQC-UHFFFAOYSA-N
MW310.73 g/mol
LogP0.51
Rot. Bonds6

About 2-[2-chloroethylsulfonyl(2,2,2-trifluoroethyl)amino]-N,N-dimethylacetamide

2-[2-chloroethylsulfonyl(2,2,2-trifluoroethyl)amino]-N,N-dimethylacetamide (PubChem CID 107651103) has the molecular formula C8H14ClF3N2O3S and a molecular weight of 310.73 g/mol. Its IUPAC name is 2-[2-chloroethylsulfonyl(2,2,2-trifluoroethyl)amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[2-chloroethylsulfonyl(2,2,2-trifluoroethyl)amino]-N,N-dimethylacetamide
PubChem CID107651103
Molecular FormulaC8H14ClF3N2O3S
Molecular Weight310.73 g/mol
Exact Mass310.04
IUPAC Name2-[2-chloroethylsulfonyl(2,2,2-trifluoroethyl)amino]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN(CC(F)(F)F)S(=O)(=O)CCCl
InChIInChI=1S/C8H14ClF3N2O3S/c1-13(2)7(15)5-14(6-8(10,11)12)18(16,17)4-3-9/h3-6H2,1-2H3
InChIKeyXPEGNLLBDFZJQC-UHFFFAOYSA-N
XLogP0.51
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.73
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-[2-chloroethylsulfonyl(2,2,2-trifluoroethyl)amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[2-chloroethylsulfonyl(2,2,2-trifluoroethyl)amino]-N,N-dimethylacetamide (CID 107651103) is 2-[2-chloroethylsulfonyl(2,2,2-trifluoroethyl)amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[2-chloroethylsulfonyl(2,2,2-trifluoroethyl)amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[2-chloroethylsulfonyl(2,2,2-trifluoroethyl)amino]-N,N-dimethylacetamide is CN(C)C(=O)CN(CC(F)(F)F)S(=O)(=O)CCCl.
What is the InChIKey of 2-[2-chloroethylsulfonyl(2,2,2-trifluoroethyl)amino]-N,N-dimethylacetamide?
The InChIKey is XPEGNLLBDFZJQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14ClF3N2O3S/c1-13(2)7(15)5-14(6-8(10,11)12)18(16,17)4-3-9/h3-6H2,1-2H3.
What are the key properties of 2-[2-chloroethylsulfonyl(2,2,2-trifluoroethyl)amino]-N,N-dimethylacetamide?
2-[2-chloroethylsulfonyl(2,2,2-trifluoroethyl)amino]-N,N-dimethylacetamide has a molecular weight of 310.73 g/mol, XLogP of 0.51, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloroethylsulfonyl(2,2,2-trifluoroethyl)amino]-N,N-dimethylacetamide is sourced from PubChem (CID 107651103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).