1-bromo-N-(2,2,2-trifluoroethyl)methanesulfonamide

C3H5BrF3NO2S — CID 83084242

IUPAC1-bromo-N-(2,2,2-trifluoroethyl)methanesulfonamide
SMILESO=S(=O)(CBr)NCC(F)(F)F
InChIInChI=1S/C3H5BrF3NO2S/c4-2-11(9,10)8-1-3(5,6)7/h8H,1-2H2
InChIKeyUCMJFLZOILCQCQ-UHFFFAOYSA-N
MW256.04 g/mol
LogP0.82
Rot. Bonds3

About 1-bromo-N-(2,2,2-trifluoroethyl)methanesulfonamide

1-bromo-N-(2,2,2-trifluoroethyl)methanesulfonamide (PubChem CID 83084242) has the molecular formula C3H5BrF3NO2S and a molecular weight of 256.04 g/mol. Its IUPAC name is 1-bromo-N-(2,2,2-trifluoroethyl)methanesulfonamide.

Molecular Properties

Compound Name1-bromo-N-(2,2,2-trifluoroethyl)methanesulfonamide
PubChem CID83084242
Molecular FormulaC3H5BrF3NO2S
Molecular Weight256.04 g/mol
Exact Mass254.92
IUPAC Name1-bromo-N-(2,2,2-trifluoroethyl)methanesulfonamide
SMILESO=S(=O)(CBr)NCC(F)(F)F
InChIInChI=1S/C3H5BrF3NO2S/c4-2-11(9,10)8-1-3(5,6)7/h8H,1-2H2
InChIKeyUCMJFLZOILCQCQ-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 1-bromo-N-(2,2,2-trifluoroethyl)methanesulfonamide?
The IUPAC name of 1-bromo-N-(2,2,2-trifluoroethyl)methanesulfonamide (CID 83084242) is 1-bromo-N-(2,2,2-trifluoroethyl)methanesulfonamide.
What is the SMILES notation for 1-bromo-N-(2,2,2-trifluoroethyl)methanesulfonamide?
The canonical SMILES for 1-bromo-N-(2,2,2-trifluoroethyl)methanesulfonamide is O=S(=O)(CBr)NCC(F)(F)F.
What is the InChIKey of 1-bromo-N-(2,2,2-trifluoroethyl)methanesulfonamide?
The InChIKey is UCMJFLZOILCQCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5BrF3NO2S/c4-2-11(9,10)8-1-3(5,6)7/h8H,1-2H2.
What are the key properties of 1-bromo-N-(2,2,2-trifluoroethyl)methanesulfonamide?
1-bromo-N-(2,2,2-trifluoroethyl)methanesulfonamide 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 1-bromo-N-(2,2,2-trifluoroethyl)methanesulfonamide is sourced from PubChem (CID 83084242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).