N-bromo-N-butyl-1-fluoromethanesulfonamide

C5H11BrFNO2S — CID 118574641

IUPACN-bromo-N-butyl-1-fluoromethanesulfonamide
SMILESCCCCN(Br)S(=O)(=O)CF
InChIInChI=1S/C5H11BrFNO2S/c1-2-3-4-8(6)11(9,10)5-7/h2-5H2,1H3
InChIKeyPDBZGTWWTWQVBC-UHFFFAOYSA-N
MW248.12 g/mol
LogP1.66
Rot. Bonds5

About N-bromo-N-butyl-1-fluoromethanesulfonamide

N-bromo-N-butyl-1-fluoromethanesulfonamide (PubChem CID 118574641) has the molecular formula C5H11BrFNO2S and a molecular weight of 248.12 g/mol. Its IUPAC name is N-bromo-N-butyl-1-fluoromethanesulfonamide.

Molecular Properties

Compound NameN-bromo-N-butyl-1-fluoromethanesulfonamide
PubChem CID118574641
Molecular FormulaC5H11BrFNO2S
Molecular Weight248.12 g/mol
Exact Mass246.97
IUPAC NameN-bromo-N-butyl-1-fluoromethanesulfonamide
SMILESCCCCN(Br)S(=O)(=O)CF
InChIInChI=1S/C5H11BrFNO2S/c1-2-3-4-8(6)11(9,10)5-7/h2-5H2,1H3
InChIKeyPDBZGTWWTWQVBC-UHFFFAOYSA-N
XLogP1.66
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.12
LogP ≤ 51.66
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-1-fluoromethanesulfonamide?
The IUPAC name of N-bromo-N-butyl-1-fluoromethanesulfonamide (CID 118574641) is N-bromo-N-butyl-1-fluoromethanesulfonamide.
What is the SMILES notation for N-bromo-N-butyl-1-fluoromethanesulfonamide?
The canonical SMILES for N-bromo-N-butyl-1-fluoromethanesulfonamide is CCCCN(Br)S(=O)(=O)CF.
What is the InChIKey of N-bromo-N-butyl-1-fluoromethanesulfonamide?
The InChIKey is PDBZGTWWTWQVBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11BrFNO2S/c1-2-3-4-8(6)11(9,10)5-7/h2-5H2,1H3.
What are the key properties of N-bromo-N-butyl-1-fluoromethanesulfonamide?
N-bromo-N-butyl-1-fluoromethanesulfonamide has a molecular weight of 248.12 g/mol, XLogP of 1.66, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-bromo-N-butyl-1-fluoromethanesulfonamide is sourced from PubChem (CID 118574641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).