N-(4,4,4-trifluorobutyl)ethanesulfonamide

C6H12F3NO2S — CID 79041083

IUPACN-(4,4,4-trifluorobutyl)ethanesulfonamide
SMILESCCS(=O)(=O)NCCCC(F)(F)F
InChIInChI=1S/C6H12F3NO2S/c1-2-13(11,12)10-5-3-4-6(7,8)9/h10H,2-5H2,1H3
InChIKeyJSRIGZPUCRJWHL-UHFFFAOYSA-N
MW219.23 g/mol
LogP1.27
Rot. Bonds5

About N-(4,4,4-trifluorobutyl)ethanesulfonamide

N-(4,4,4-trifluorobutyl)ethanesulfonamide (PubChem CID 79041083) has the molecular formula C6H12F3NO2S and a molecular weight of 219.23 g/mol. Its IUPAC name is N-(4,4,4-trifluorobutyl)ethanesulfonamide.

Molecular Properties

Compound NameN-(4,4,4-trifluorobutyl)ethanesulfonamide
PubChem CID79041083
Molecular FormulaC6H12F3NO2S
Molecular Weight219.23 g/mol
Exact Mass219.05
IUPAC NameN-(4,4,4-trifluorobutyl)ethanesulfonamide
SMILESCCS(=O)(=O)NCCCC(F)(F)F
InChIInChI=1S/C6H12F3NO2S/c1-2-13(11,12)10-5-3-4-6(7,8)9/h10H,2-5H2,1H3
InChIKeyJSRIGZPUCRJWHL-UHFFFAOYSA-N
XLogP1.27
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.23
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4,4,4-trifluorobutyl)ethanesulfonamide?
The IUPAC name of N-(4,4,4-trifluorobutyl)ethanesulfonamide (CID 79041083) is N-(4,4,4-trifluorobutyl)ethanesulfonamide.
What is the SMILES notation for N-(4,4,4-trifluorobutyl)ethanesulfonamide?
The canonical SMILES for N-(4,4,4-trifluorobutyl)ethanesulfonamide is CCS(=O)(=O)NCCCC(F)(F)F.
What is the InChIKey of N-(4,4,4-trifluorobutyl)ethanesulfonamide?
The InChIKey is JSRIGZPUCRJWHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12F3NO2S/c1-2-13(11,12)10-5-3-4-6(7,8)9/h10H,2-5H2,1H3.
What are the key properties of N-(4,4,4-trifluorobutyl)ethanesulfonamide?
N-(4,4,4-trifluorobutyl)ethanesulfonamide has a molecular weight of 219.23 g/mol, XLogP of 1.27, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,4,4-trifluorobutyl)ethanesulfonamide is sourced from PubChem (CID 79041083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).