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

C3H6BrF2NO2S — CID 43133706

IUPACN-(2-bromoethyl)-1,1-difluoromethanesulfonamide
SMILESO=S(=O)(NCCBr)C(F)F
InChIInChI=1S/C3H6BrF2NO2S/c4-1-2-7-10(8,9)3(5)6/h3,7H,1-2H2
InChIKeyIKTQHBNIUYIWGX-UHFFFAOYSA-N
MW238.05 g/mol
LogP0.52
Rot. Bonds4

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

N-(2-bromoethyl)-1,1-difluoromethanesulfonamide (PubChem CID 43133706) has the molecular formula C3H6BrF2NO2S and a molecular weight of 238.05 g/mol. Its IUPAC name is N-(2-bromoethyl)-1,1-difluoromethanesulfonamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-1,1-difluoromethanesulfonamide
PubChem CID43133706
Molecular FormulaC3H6BrF2NO2S
Molecular Weight238.05 g/mol
Exact Mass236.93
IUPAC NameN-(2-bromoethyl)-1,1-difluoromethanesulfonamide
SMILESO=S(=O)(NCCBr)C(F)F
InChIInChI=1S/C3H6BrF2NO2S/c4-1-2-7-10(8,9)3(5)6/h3,7H,1-2H2
InChIKeyIKTQHBNIUYIWGX-UHFFFAOYSA-N
XLogP0.52
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.05
LogP ≤ 50.52
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-difluoromethanesulfonamide?
The IUPAC name of N-(2-bromoethyl)-1,1-difluoromethanesulfonamide (CID 43133706) is N-(2-bromoethyl)-1,1-difluoromethanesulfonamide.
What is the SMILES notation for N-(2-bromoethyl)-1,1-difluoromethanesulfonamide?
The canonical SMILES for N-(2-bromoethyl)-1,1-difluoromethanesulfonamide is O=S(=O)(NCCBr)C(F)F.
What is the InChIKey of N-(2-bromoethyl)-1,1-difluoromethanesulfonamide?
The InChIKey is IKTQHBNIUYIWGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6BrF2NO2S/c4-1-2-7-10(8,9)3(5)6/h3,7H,1-2H2.
What are the key properties of N-(2-bromoethyl)-1,1-difluoromethanesulfonamide?
N-(2-bromoethyl)-1,1-difluoromethanesulfonamide has a molecular weight of 238.05 g/mol, XLogP of 0.52, 4 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-difluoromethanesulfonamide is sourced from PubChem (CID 43133706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).