2-[3-chloropropylsulfonyl(2,2,2-trifluoroethyl)amino]-N,N-dimethylacetamide

C9H16ClF3N2O3S — CID 54877257

IUPAC2-[3-chloropropylsulfonyl(2,2,2-trifluoroethyl)amino]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN(CC(F)(F)F)S(=O)(=O)CCCCl
InChIInChI=1S/C9H16ClF3N2O3S/c1-14(2)8(16)6-15(7-9(11,12)13)19(17,18)5-3-4-10/h3-7H2,1-2H3
InChIKeyUFOPMAORCWVLCR-UHFFFAOYSA-N
MW324.75 g/mol
LogP0.90
Rot. Bonds7

About 2-[3-chloropropylsulfonyl(2,2,2-trifluoroethyl)amino]-N,N-dimethylacetamide

2-[3-chloropropylsulfonyl(2,2,2-trifluoroethyl)amino]-N,N-dimethylacetamide (PubChem CID 54877257) has the molecular formula C9H16ClF3N2O3S and a molecular weight of 324.75 g/mol. Its IUPAC name is 2-[3-chloropropylsulfonyl(2,2,2-trifluoroethyl)amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[3-chloropropylsulfonyl(2,2,2-trifluoroethyl)amino]-N,N-dimethylacetamide
PubChem CID54877257
Molecular FormulaC9H16ClF3N2O3S
Molecular Weight324.75 g/mol
Exact Mass324.05
IUPAC Name2-[3-chloropropylsulfonyl(2,2,2-trifluoroethyl)amino]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN(CC(F)(F)F)S(=O)(=O)CCCCl
InChIInChI=1S/C9H16ClF3N2O3S/c1-14(2)8(16)6-15(7-9(11,12)13)19(17,18)5-3-4-10/h3-7H2,1-2H3
InChIKeyUFOPMAORCWVLCR-UHFFFAOYSA-N
XLogP0.90
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.75
LogP ≤ 50.90
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-[3-chloropropylsulfonyl(2,2,2-trifluoroethyl)amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[3-chloropropylsulfonyl(2,2,2-trifluoroethyl)amino]-N,N-dimethylacetamide (CID 54877257) is 2-[3-chloropropylsulfonyl(2,2,2-trifluoroethyl)amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[3-chloropropylsulfonyl(2,2,2-trifluoroethyl)amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[3-chloropropylsulfonyl(2,2,2-trifluoroethyl)amino]-N,N-dimethylacetamide is CN(C)C(=O)CN(CC(F)(F)F)S(=O)(=O)CCCCl.
What is the InChIKey of 2-[3-chloropropylsulfonyl(2,2,2-trifluoroethyl)amino]-N,N-dimethylacetamide?
The InChIKey is UFOPMAORCWVLCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClF3N2O3S/c1-14(2)8(16)6-15(7-9(11,12)13)19(17,18)5-3-4-10/h3-7H2,1-2H3.
What are the key properties of 2-[3-chloropropylsulfonyl(2,2,2-trifluoroethyl)amino]-N,N-dimethylacetamide?
2-[3-chloropropylsulfonyl(2,2,2-trifluoroethyl)amino]-N,N-dimethylacetamide has a molecular weight of 324.75 g/mol, XLogP of 0.90, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloropropylsulfonyl(2,2,2-trifluoroethyl)amino]-N,N-dimethylacetamide is sourced from PubChem (CID 54877257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).