N-bromo-N-butyl-2-fluoroethanesulfonamide

C6H13BrFNO2S — CID 118574424

IUPACN-bromo-N-butyl-2-fluoroethanesulfonamide
SMILESCCCCN(Br)S(=O)(=O)CCF
InChIInChI=1S/C6H13BrFNO2S/c1-2-3-5-9(7)12(10,11)6-4-8/h2-6H2,1H3
InChIKeyZNEKEKFQPHCVDO-UHFFFAOYSA-N
MW262.14 g/mol
LogP1.70
Rot. Bonds6

About N-bromo-N-butyl-2-fluoroethanesulfonamide

N-bromo-N-butyl-2-fluoroethanesulfonamide (PubChem CID 118574424) has the molecular formula C6H13BrFNO2S and a molecular weight of 262.14 g/mol. Its IUPAC name is N-bromo-N-butyl-2-fluoroethanesulfonamide.

Molecular Properties

Compound NameN-bromo-N-butyl-2-fluoroethanesulfonamide
PubChem CID118574424
Molecular FormulaC6H13BrFNO2S
Molecular Weight262.14 g/mol
Exact Mass260.98
IUPAC NameN-bromo-N-butyl-2-fluoroethanesulfonamide
SMILESCCCCN(Br)S(=O)(=O)CCF
InChIInChI=1S/C6H13BrFNO2S/c1-2-3-5-9(7)12(10,11)6-4-8/h2-6H2,1H3
InChIKeyZNEKEKFQPHCVDO-UHFFFAOYSA-N
XLogP1.70
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.14
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-bromo-N-butyl-2-fluoroethanesulfonamide?
The IUPAC name of N-bromo-N-butyl-2-fluoroethanesulfonamide (CID 118574424) is N-bromo-N-butyl-2-fluoroethanesulfonamide.
What is the SMILES notation for N-bromo-N-butyl-2-fluoroethanesulfonamide?
The canonical SMILES for N-bromo-N-butyl-2-fluoroethanesulfonamide is CCCCN(Br)S(=O)(=O)CCF.
What is the InChIKey of N-bromo-N-butyl-2-fluoroethanesulfonamide?
The InChIKey is ZNEKEKFQPHCVDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13BrFNO2S/c1-2-3-5-9(7)12(10,11)6-4-8/h2-6H2,1H3.
What are the key properties of N-bromo-N-butyl-2-fluoroethanesulfonamide?
N-bromo-N-butyl-2-fluoroethanesulfonamide has a molecular weight of 262.14 g/mol, XLogP of 1.70, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-bromo-N-butyl-2-fluoroethanesulfonamide is sourced from PubChem (CID 118574424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).