N-butyl-1,1,2-trifluoroethanesulfonamide

C6H12F3NO2S — CID 123865655

IUPACN-butyl-1,1,2-trifluoroethanesulfonamide
SMILESCCCCNS(=O)(=O)C(F)(F)CF
InChIInChI=1S/C6H12F3NO2S/c1-2-3-4-10-13(11,12)6(8,9)5-7/h10H,2-5H2,1H3
InChIKeySOIATEXMLYQKHU-UHFFFAOYSA-N
MW219.23 g/mol
LogP1.27
Rot. Bonds6

About N-butyl-1,1,2-trifluoroethanesulfonamide

N-butyl-1,1,2-trifluoroethanesulfonamide (PubChem CID 123865655) has the molecular formula C6H12F3NO2S and a molecular weight of 219.23 g/mol. Its IUPAC name is N-butyl-1,1,2-trifluoroethanesulfonamide.

Molecular Properties

Compound NameN-butyl-1,1,2-trifluoroethanesulfonamide
PubChem CID123865655
Molecular FormulaC6H12F3NO2S
Molecular Weight219.23 g/mol
Exact Mass219.05
IUPAC NameN-butyl-1,1,2-trifluoroethanesulfonamide
SMILESCCCCNS(=O)(=O)C(F)(F)CF
InChIInChI=1S/C6H12F3NO2S/c1-2-3-4-10-13(11,12)6(8,9)5-7/h10H,2-5H2,1H3
InChIKeySOIATEXMLYQKHU-UHFFFAOYSA-N
XLogP1.27
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
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-butyl-1,1,2-trifluoroethanesulfonamide?
The IUPAC name of N-butyl-1,1,2-trifluoroethanesulfonamide (CID 123865655) is N-butyl-1,1,2-trifluoroethanesulfonamide.
What is the SMILES notation for N-butyl-1,1,2-trifluoroethanesulfonamide?
The canonical SMILES for N-butyl-1,1,2-trifluoroethanesulfonamide is CCCCNS(=O)(=O)C(F)(F)CF.
What is the InChIKey of N-butyl-1,1,2-trifluoroethanesulfonamide?
The InChIKey is SOIATEXMLYQKHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12F3NO2S/c1-2-3-4-10-13(11,12)6(8,9)5-7/h10H,2-5H2,1H3.
What are the key properties of N-butyl-1,1,2-trifluoroethanesulfonamide?
N-butyl-1,1,2-trifluoroethanesulfonamide has a molecular weight of 219.23 g/mol, XLogP of 1.27, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-1,1,2-trifluoroethanesulfonamide is sourced from PubChem (CID 123865655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).