2-[(3-chloro-2-methylpropyl)sulfonyl-(2,2,2-trifluoroethyl)amino]-N,N-dimethylacetamide

C10H18ClF3N2O3S — CID 79586364

IUPAC2-[(3-chloro-2-methylpropyl)sulfonyl-(2,2,2-trifluoroethyl)amino]-N,N-dimethylacetamide
SMILESCC(CCl)CS(=O)(=O)N(CC(=O)N(C)C)CC(F)(F)F
InChIInChI=1S/C10H18ClF3N2O3S/c1-8(4-11)6-20(18,19)16(7-10(12,13)14)5-9(17)15(2)3/h8H,4-7H2,1-3H3
InChIKeyPIBSBPXFUGYKQU-UHFFFAOYSA-N
MW338.78 g/mol
LogP1.14
Rot. Bonds7

About 2-[(3-chloro-2-methylpropyl)sulfonyl-(2,2,2-trifluoroethyl)amino]-N,N-dimethylacetamide

2-[(3-chloro-2-methylpropyl)sulfonyl-(2,2,2-trifluoroethyl)amino]-N,N-dimethylacetamide (PubChem CID 79586364) has the molecular formula C10H18ClF3N2O3S and a molecular weight of 338.78 g/mol. Its IUPAC name is 2-[(3-chloro-2-methylpropyl)sulfonyl-(2,2,2-trifluoroethyl)amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[(3-chloro-2-methylpropyl)sulfonyl-(2,2,2-trifluoroethyl)amino]-N,N-dimethylacetamide
PubChem CID79586364
Molecular FormulaC10H18ClF3N2O3S
Molecular Weight338.78 g/mol
Exact Mass338.07
IUPAC Name2-[(3-chloro-2-methylpropyl)sulfonyl-(2,2,2-trifluoroethyl)amino]-N,N-dimethylacetamide
SMILESCC(CCl)CS(=O)(=O)N(CC(=O)N(C)C)CC(F)(F)F
InChIInChI=1S/C10H18ClF3N2O3S/c1-8(4-11)6-20(18,19)16(7-10(12,13)14)5-9(17)15(2)3/h8H,4-7H2,1-3H3
InChIKeyPIBSBPXFUGYKQU-UHFFFAOYSA-N
XLogP1.14
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.78
LogP ≤ 51.14
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-chloro-2-methylpropyl)sulfonyl-(2,2,2-trifluoroethyl)amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[(3-chloro-2-methylpropyl)sulfonyl-(2,2,2-trifluoroethyl)amino]-N,N-dimethylacetamide (CID 79586364) is 2-[(3-chloro-2-methylpropyl)sulfonyl-(2,2,2-trifluoroethyl)amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[(3-chloro-2-methylpropyl)sulfonyl-(2,2,2-trifluoroethyl)amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[(3-chloro-2-methylpropyl)sulfonyl-(2,2,2-trifluoroethyl)amino]-N,N-dimethylacetamide is CC(CCl)CS(=O)(=O)N(CC(=O)N(C)C)CC(F)(F)F.
What is the InChIKey of 2-[(3-chloro-2-methylpropyl)sulfonyl-(2,2,2-trifluoroethyl)amino]-N,N-dimethylacetamide?
The InChIKey is PIBSBPXFUGYKQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18ClF3N2O3S/c1-8(4-11)6-20(18,19)16(7-10(12,13)14)5-9(17)15(2)3/h8H,4-7H2,1-3H3.
What are the key properties of 2-[(3-chloro-2-methylpropyl)sulfonyl-(2,2,2-trifluoroethyl)amino]-N,N-dimethylacetamide?
2-[(3-chloro-2-methylpropyl)sulfonyl-(2,2,2-trifluoroethyl)amino]-N,N-dimethylacetamide has a molecular weight of 338.78 g/mol, XLogP of 1.14, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-2-methylpropyl)sulfonyl-(2,2,2-trifluoroethyl)amino]-N,N-dimethylacetamide is sourced from PubChem (CID 79586364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).