N-(2-bromoethyl)-4,4,4-trifluorobutane-1-sulfonamide

C6H11BrF3NO2S — CID 83058373

IUPACN-(2-bromoethyl)-4,4,4-trifluorobutane-1-sulfonamide
SMILESO=S(=O)(CCCC(F)(F)F)NCCBr
InChIInChI=1S/C6H11BrF3NO2S/c7-3-4-11-14(12,13)5-1-2-6(8,9)10/h11H,1-5H2
InChIKeyXMAVLLYTNMVBOL-UHFFFAOYSA-N
MW298.12 g/mol
LogP1.64
Rot. Bonds6

About N-(2-bromoethyl)-4,4,4-trifluorobutane-1-sulfonamide

N-(2-bromoethyl)-4,4,4-trifluorobutane-1-sulfonamide (PubChem CID 83058373) has the molecular formula C6H11BrF3NO2S and a molecular weight of 298.12 g/mol. Its IUPAC name is N-(2-bromoethyl)-4,4,4-trifluorobutane-1-sulfonamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-4,4,4-trifluorobutane-1-sulfonamide
PubChem CID83058373
Molecular FormulaC6H11BrF3NO2S
Molecular Weight298.12 g/mol
Exact Mass296.96
IUPAC NameN-(2-bromoethyl)-4,4,4-trifluorobutane-1-sulfonamide
SMILESO=S(=O)(CCCC(F)(F)F)NCCBr
InChIInChI=1S/C6H11BrF3NO2S/c7-3-4-11-14(12,13)5-1-2-6(8,9)10/h11H,1-5H2
InChIKeyXMAVLLYTNMVBOL-UHFFFAOYSA-N
XLogP1.64
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.12
LogP ≤ 51.64
H-Bond Donors ≤ 51
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-bromoethyl)-4,4,4-trifluorobutane-1-sulfonamide?
The IUPAC name of N-(2-bromoethyl)-4,4,4-trifluorobutane-1-sulfonamide (CID 83058373) is N-(2-bromoethyl)-4,4,4-trifluorobutane-1-sulfonamide.
What is the SMILES notation for N-(2-bromoethyl)-4,4,4-trifluorobutane-1-sulfonamide?
The canonical SMILES for N-(2-bromoethyl)-4,4,4-trifluorobutane-1-sulfonamide is O=S(=O)(CCCC(F)(F)F)NCCBr.
What is the InChIKey of N-(2-bromoethyl)-4,4,4-trifluorobutane-1-sulfonamide?
The InChIKey is XMAVLLYTNMVBOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11BrF3NO2S/c7-3-4-11-14(12,13)5-1-2-6(8,9)10/h11H,1-5H2.
What are the key properties of N-(2-bromoethyl)-4,4,4-trifluorobutane-1-sulfonamide?
N-(2-bromoethyl)-4,4,4-trifluorobutane-1-sulfonamide has a molecular weight of 298.12 g/mol, XLogP of 1.64, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-4,4,4-trifluorobutane-1-sulfonamide is sourced from PubChem (CID 83058373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).