1-bromo-N-(4,4,4-trifluorobutan-2-yl)methanesulfonamide

C5H9BrF3NO2S — CID 104854807

IUPAC1-bromo-N-(4,4,4-trifluorobutan-2-yl)methanesulfonamide
SMILESCC(CC(F)(F)F)NS(=O)(=O)CBr
InChIInChI=1S/C5H9BrF3NO2S/c1-4(2-5(7,8)9)10-13(11,12)3-6/h4,10H,2-3H2,1H3
InChIKeyQEMNDAOZDKSLIA-UHFFFAOYSA-N
MW284.10 g/mol
LogP1.60
Rot. Bonds4

About 1-bromo-N-(4,4,4-trifluorobutan-2-yl)methanesulfonamide

1-bromo-N-(4,4,4-trifluorobutan-2-yl)methanesulfonamide (PubChem CID 104854807) has the molecular formula C5H9BrF3NO2S and a molecular weight of 284.10 g/mol. Its IUPAC name is 1-bromo-N-(4,4,4-trifluorobutan-2-yl)methanesulfonamide.

Molecular Properties

Compound Name1-bromo-N-(4,4,4-trifluorobutan-2-yl)methanesulfonamide
PubChem CID104854807
Molecular FormulaC5H9BrF3NO2S
Molecular Weight284.10 g/mol
Exact Mass282.95
IUPAC Name1-bromo-N-(4,4,4-trifluorobutan-2-yl)methanesulfonamide
SMILESCC(CC(F)(F)F)NS(=O)(=O)CBr
InChIInChI=1S/C5H9BrF3NO2S/c1-4(2-5(7,8)9)10-13(11,12)3-6/h4,10H,2-3H2,1H3
InChIKeyQEMNDAOZDKSLIA-UHFFFAOYSA-N
XLogP1.60
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.10
LogP ≤ 51.60
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-(4,4,4-trifluorobutan-2-yl)methanesulfonamide?
The IUPAC name of 1-bromo-N-(4,4,4-trifluorobutan-2-yl)methanesulfonamide (CID 104854807) is 1-bromo-N-(4,4,4-trifluorobutan-2-yl)methanesulfonamide.
What is the SMILES notation for 1-bromo-N-(4,4,4-trifluorobutan-2-yl)methanesulfonamide?
The canonical SMILES for 1-bromo-N-(4,4,4-trifluorobutan-2-yl)methanesulfonamide is CC(CC(F)(F)F)NS(=O)(=O)CBr.
What is the InChIKey of 1-bromo-N-(4,4,4-trifluorobutan-2-yl)methanesulfonamide?
The InChIKey is QEMNDAOZDKSLIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9BrF3NO2S/c1-4(2-5(7,8)9)10-13(11,12)3-6/h4,10H,2-3H2,1H3.
What are the key properties of 1-bromo-N-(4,4,4-trifluorobutan-2-yl)methanesulfonamide?
1-bromo-N-(4,4,4-trifluorobutan-2-yl)methanesulfonamide has a molecular weight of 284.10 g/mol, XLogP of 1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-N-(4,4,4-trifluorobutan-2-yl)methanesulfonamide is sourced from PubChem (CID 104854807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).