N-(2-chloroethyl)-3,3-dimethyl-N-(2,2,2-trifluoroethyl)butane-1-sulfonamide

C10H19ClF3NO2S — CID 107493017

IUPACN-(2-chloroethyl)-3,3-dimethyl-N-(2,2,2-trifluoroethyl)butane-1-sulfonamide
SMILESCC(C)(C)CCS(=O)(=O)N(CCCl)CC(F)(F)F
InChIInChI=1S/C10H19ClF3NO2S/c1-9(2,3)4-7-18(16,17)15(6-5-11)8-10(12,13)14/h4-8H2,1-3H3
InChIKeyVPJQKFWIGFOHMD-UHFFFAOYSA-N
MW309.78 g/mol
LogP2.86
Rot. Bonds6

About N-(2-chloroethyl)-3,3-dimethyl-N-(2,2,2-trifluoroethyl)butane-1-sulfonamide

N-(2-chloroethyl)-3,3-dimethyl-N-(2,2,2-trifluoroethyl)butane-1-sulfonamide (PubChem CID 107493017) has the molecular formula C10H19ClF3NO2S and a molecular weight of 309.78 g/mol. Its IUPAC name is N-(2-chloroethyl)-3,3-dimethyl-N-(2,2,2-trifluoroethyl)butane-1-sulfonamide.

Molecular Properties

Compound NameN-(2-chloroethyl)-3,3-dimethyl-N-(2,2,2-trifluoroethyl)butane-1-sulfonamide
PubChem CID107493017
Molecular FormulaC10H19ClF3NO2S
Molecular Weight309.78 g/mol
Exact Mass309.08
IUPAC NameN-(2-chloroethyl)-3,3-dimethyl-N-(2,2,2-trifluoroethyl)butane-1-sulfonamide
SMILESCC(C)(C)CCS(=O)(=O)N(CCCl)CC(F)(F)F
InChIInChI=1S/C10H19ClF3NO2S/c1-9(2,3)4-7-18(16,17)15(6-5-11)8-10(12,13)14/h4-8H2,1-3H3
InChIKeyVPJQKFWIGFOHMD-UHFFFAOYSA-N
XLogP2.86
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.78
LogP ≤ 52.86
H-Bond Donors ≤ 50
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)-3,3-dimethyl-N-(2,2,2-trifluoroethyl)butane-1-sulfonamide?
The IUPAC name of N-(2-chloroethyl)-3,3-dimethyl-N-(2,2,2-trifluoroethyl)butane-1-sulfonamide (CID 107493017) is N-(2-chloroethyl)-3,3-dimethyl-N-(2,2,2-trifluoroethyl)butane-1-sulfonamide.
What is the SMILES notation for N-(2-chloroethyl)-3,3-dimethyl-N-(2,2,2-trifluoroethyl)butane-1-sulfonamide?
The canonical SMILES for N-(2-chloroethyl)-3,3-dimethyl-N-(2,2,2-trifluoroethyl)butane-1-sulfonamide is CC(C)(C)CCS(=O)(=O)N(CCCl)CC(F)(F)F.
What is the InChIKey of N-(2-chloroethyl)-3,3-dimethyl-N-(2,2,2-trifluoroethyl)butane-1-sulfonamide?
The InChIKey is VPJQKFWIGFOHMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19ClF3NO2S/c1-9(2,3)4-7-18(16,17)15(6-5-11)8-10(12,13)14/h4-8H2,1-3H3.
What are the key properties of N-(2-chloroethyl)-3,3-dimethyl-N-(2,2,2-trifluoroethyl)butane-1-sulfonamide?
N-(2-chloroethyl)-3,3-dimethyl-N-(2,2,2-trifluoroethyl)butane-1-sulfonamide has a molecular weight of 309.78 g/mol, XLogP of 2.86, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-3,3-dimethyl-N-(2,2,2-trifluoroethyl)butane-1-sulfonamide is sourced from PubChem (CID 107493017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).