4-chloro-N-(4,4,4-trifluorobutan-2-yl)butane-1-sulfonamide

C8H15ClF3NO2S — CID 105056147

IUPAC4-chloro-N-(4,4,4-trifluorobutan-2-yl)butane-1-sulfonamide
SMILESCC(CC(F)(F)F)NS(=O)(=O)CCCCCl
InChIInChI=1S/C8H15ClF3NO2S/c1-7(6-8(10,11)12)13-16(14,15)5-3-2-4-9/h7,13H,2-6H2,1H3
InChIKeyMMBGZZAHWNNFGN-UHFFFAOYSA-N
MW281.73 g/mol
LogP2.27
Rot. Bonds7

About 4-chloro-N-(4,4,4-trifluorobutan-2-yl)butane-1-sulfonamide

4-chloro-N-(4,4,4-trifluorobutan-2-yl)butane-1-sulfonamide (PubChem CID 105056147) has the molecular formula C8H15ClF3NO2S and a molecular weight of 281.73 g/mol. Its IUPAC name is 4-chloro-N-(4,4,4-trifluorobutan-2-yl)butane-1-sulfonamide.

Molecular Properties

Compound Name4-chloro-N-(4,4,4-trifluorobutan-2-yl)butane-1-sulfonamide
PubChem CID105056147
Molecular FormulaC8H15ClF3NO2S
Molecular Weight281.73 g/mol
Exact Mass281.05
IUPAC Name4-chloro-N-(4,4,4-trifluorobutan-2-yl)butane-1-sulfonamide
SMILESCC(CC(F)(F)F)NS(=O)(=O)CCCCCl
InChIInChI=1S/C8H15ClF3NO2S/c1-7(6-8(10,11)12)13-16(14,15)5-3-2-4-9/h7,13H,2-6H2,1H3
InChIKeyMMBGZZAHWNNFGN-UHFFFAOYSA-N
XLogP2.27
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.73
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(4,4,4-trifluorobutan-2-yl)butane-1-sulfonamide?
The IUPAC name of 4-chloro-N-(4,4,4-trifluorobutan-2-yl)butane-1-sulfonamide (CID 105056147) is 4-chloro-N-(4,4,4-trifluorobutan-2-yl)butane-1-sulfonamide.
What is the SMILES notation for 4-chloro-N-(4,4,4-trifluorobutan-2-yl)butane-1-sulfonamide?
The canonical SMILES for 4-chloro-N-(4,4,4-trifluorobutan-2-yl)butane-1-sulfonamide is CC(CC(F)(F)F)NS(=O)(=O)CCCCCl.
What is the InChIKey of 4-chloro-N-(4,4,4-trifluorobutan-2-yl)butane-1-sulfonamide?
The InChIKey is MMBGZZAHWNNFGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15ClF3NO2S/c1-7(6-8(10,11)12)13-16(14,15)5-3-2-4-9/h7,13H,2-6H2,1H3.
What are the key properties of 4-chloro-N-(4,4,4-trifluorobutan-2-yl)butane-1-sulfonamide?
4-chloro-N-(4,4,4-trifluorobutan-2-yl)butane-1-sulfonamide has a molecular weight of 281.73 g/mol, XLogP of 2.27, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(4,4,4-trifluorobutan-2-yl)butane-1-sulfonamide is sourced from PubChem (CID 105056147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).