N-(2-bromoethyl)-1,1-difluoro-N-pentan-3-ylmethanesulfonamide

C8H16BrF2NO2S — CID 80675258

IUPACN-(2-bromoethyl)-1,1-difluoro-N-pentan-3-ylmethanesulfonamide
SMILESCCC(CC)N(CCBr)S(=O)(=O)C(F)F
InChIInChI=1S/C8H16BrF2NO2S/c1-3-7(4-2)12(6-5-9)15(13,14)8(10)11/h7-8H,3-6H2,1-2H3
InChIKeyWQGBDARCVSKWAW-UHFFFAOYSA-N
MW308.19 g/mol
LogP2.42
Rot. Bonds7

About N-(2-bromoethyl)-1,1-difluoro-N-pentan-3-ylmethanesulfonamide

N-(2-bromoethyl)-1,1-difluoro-N-pentan-3-ylmethanesulfonamide (PubChem CID 80675258) has the molecular formula C8H16BrF2NO2S and a molecular weight of 308.19 g/mol. Its IUPAC name is N-(2-bromoethyl)-1,1-difluoro-N-pentan-3-ylmethanesulfonamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-1,1-difluoro-N-pentan-3-ylmethanesulfonamide
PubChem CID80675258
Molecular FormulaC8H16BrF2NO2S
Molecular Weight308.19 g/mol
Exact Mass307.01
IUPAC NameN-(2-bromoethyl)-1,1-difluoro-N-pentan-3-ylmethanesulfonamide
SMILESCCC(CC)N(CCBr)S(=O)(=O)C(F)F
InChIInChI=1S/C8H16BrF2NO2S/c1-3-7(4-2)12(6-5-9)15(13,14)8(10)11/h7-8H,3-6H2,1-2H3
InChIKeyWQGBDARCVSKWAW-UHFFFAOYSA-N
XLogP2.42
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.19
LogP ≤ 52.42
H-Bond Donors ≤ 50
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-difluoro-N-pentan-3-ylmethanesulfonamide?
The IUPAC name of N-(2-bromoethyl)-1,1-difluoro-N-pentan-3-ylmethanesulfonamide (CID 80675258) is N-(2-bromoethyl)-1,1-difluoro-N-pentan-3-ylmethanesulfonamide.
What is the SMILES notation for N-(2-bromoethyl)-1,1-difluoro-N-pentan-3-ylmethanesulfonamide?
The canonical SMILES for N-(2-bromoethyl)-1,1-difluoro-N-pentan-3-ylmethanesulfonamide is CCC(CC)N(CCBr)S(=O)(=O)C(F)F.
What is the InChIKey of N-(2-bromoethyl)-1,1-difluoro-N-pentan-3-ylmethanesulfonamide?
The InChIKey is WQGBDARCVSKWAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16BrF2NO2S/c1-3-7(4-2)12(6-5-9)15(13,14)8(10)11/h7-8H,3-6H2,1-2H3.
What are the key properties of N-(2-bromoethyl)-1,1-difluoro-N-pentan-3-ylmethanesulfonamide?
N-(2-bromoethyl)-1,1-difluoro-N-pentan-3-ylmethanesulfonamide has a molecular weight of 308.19 g/mol, XLogP of 2.42, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-1,1-difluoro-N-pentan-3-ylmethanesulfonamide is sourced from PubChem (CID 80675258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).