2-[4-chlorobutylsulfonyl(2,2,2-trifluoroethyl)amino]-N,N-dimethylacetamide

C10H18ClF3N2O3S — CID 116815353

IUPAC2-[4-chlorobutylsulfonyl(2,2,2-trifluoroethyl)amino]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN(CC(F)(F)F)S(=O)(=O)CCCCCl
InChIInChI=1S/C10H18ClF3N2O3S/c1-15(2)9(17)7-16(8-10(12,13)14)20(18,19)6-4-3-5-11/h3-8H2,1-2H3
InChIKeyLYIILULETIEGCU-UHFFFAOYSA-N
MW338.78 g/mol
LogP1.29
Rot. Bonds8

About 2-[4-chlorobutylsulfonyl(2,2,2-trifluoroethyl)amino]-N,N-dimethylacetamide

2-[4-chlorobutylsulfonyl(2,2,2-trifluoroethyl)amino]-N,N-dimethylacetamide (PubChem CID 116815353) has the molecular formula C10H18ClF3N2O3S and a molecular weight of 338.78 g/mol. Its IUPAC name is 2-[4-chlorobutylsulfonyl(2,2,2-trifluoroethyl)amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[4-chlorobutylsulfonyl(2,2,2-trifluoroethyl)amino]-N,N-dimethylacetamide
PubChem CID116815353
Molecular FormulaC10H18ClF3N2O3S
Molecular Weight338.78 g/mol
Exact Mass338.07
IUPAC Name2-[4-chlorobutylsulfonyl(2,2,2-trifluoroethyl)amino]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN(CC(F)(F)F)S(=O)(=O)CCCCCl
InChIInChI=1S/C10H18ClF3N2O3S/c1-15(2)9(17)7-16(8-10(12,13)14)20(18,19)6-4-3-5-11/h3-8H2,1-2H3
InChIKeyLYIILULETIEGCU-UHFFFAOYSA-N
XLogP1.29
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.78
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chlorobutylsulfonyl(2,2,2-trifluoroethyl)amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[4-chlorobutylsulfonyl(2,2,2-trifluoroethyl)amino]-N,N-dimethylacetamide (CID 116815353) is 2-[4-chlorobutylsulfonyl(2,2,2-trifluoroethyl)amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[4-chlorobutylsulfonyl(2,2,2-trifluoroethyl)amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[4-chlorobutylsulfonyl(2,2,2-trifluoroethyl)amino]-N,N-dimethylacetamide is CN(C)C(=O)CN(CC(F)(F)F)S(=O)(=O)CCCCCl.
What is the InChIKey of 2-[4-chlorobutylsulfonyl(2,2,2-trifluoroethyl)amino]-N,N-dimethylacetamide?
The InChIKey is LYIILULETIEGCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18ClF3N2O3S/c1-15(2)9(17)7-16(8-10(12,13)14)20(18,19)6-4-3-5-11/h3-8H2,1-2H3.
What are the key properties of 2-[4-chlorobutylsulfonyl(2,2,2-trifluoroethyl)amino]-N,N-dimethylacetamide?
2-[4-chlorobutylsulfonyl(2,2,2-trifluoroethyl)amino]-N,N-dimethylacetamide has a molecular weight of 338.78 g/mol, XLogP of 1.29, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chlorobutylsulfonyl(2,2,2-trifluoroethyl)amino]-N,N-dimethylacetamide is sourced from PubChem (CID 116815353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).