N-(2-bromoethyl)-1,1,1-trifluoromethanesulfonamide

C3H5BrF3NO2S — CID 19081932

IUPACN-(2-bromoethyl)-1,1,1-trifluoromethanesulfonamide
SMILESO=S(=O)(NCCBr)C(F)(F)F
InChIInChI=1S/C3H5BrF3NO2S/c4-1-2-8-11(9,10)3(5,6)7/h8H,1-2H2
InChIKeyCEYVLAZDPDGUHU-UHFFFAOYSA-N
MW256.04 g/mol
LogP0.82
Rot. Bonds3

About N-(2-bromoethyl)-1,1,1-trifluoromethanesulfonamide

N-(2-bromoethyl)-1,1,1-trifluoromethanesulfonamide (PubChem CID 19081932) has the molecular formula C3H5BrF3NO2S and a molecular weight of 256.04 g/mol. Its IUPAC name is N-(2-bromoethyl)-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-1,1,1-trifluoromethanesulfonamide
PubChem CID19081932
Molecular FormulaC3H5BrF3NO2S
Molecular Weight256.04 g/mol
Exact Mass254.92
IUPAC NameN-(2-bromoethyl)-1,1,1-trifluoromethanesulfonamide
SMILESO=S(=O)(NCCBr)C(F)(F)F
InChIInChI=1S/C3H5BrF3NO2S/c4-1-2-8-11(9,10)3(5,6)7/h8H,1-2H2
InChIKeyCEYVLAZDPDGUHU-UHFFFAOYSA-N
XLogP0.82
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.04
LogP ≤ 50.82
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)-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-(2-bromoethyl)-1,1,1-trifluoromethanesulfonamide (CID 19081932) is N-(2-bromoethyl)-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-(2-bromoethyl)-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-(2-bromoethyl)-1,1,1-trifluoromethanesulfonamide is O=S(=O)(NCCBr)C(F)(F)F.
What is the InChIKey of N-(2-bromoethyl)-1,1,1-trifluoromethanesulfonamide?
The InChIKey is CEYVLAZDPDGUHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5BrF3NO2S/c4-1-2-8-11(9,10)3(5,6)7/h8H,1-2H2.
What are the key properties of N-(2-bromoethyl)-1,1,1-trifluoromethanesulfonamide?
N-(2-bromoethyl)-1,1,1-trifluoromethanesulfonamide has a molecular weight of 256.04 g/mol, XLogP of 0.82, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 19081932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).