N-(1-bromobutan-2-yl)-4,4,4-trifluorobutane-1-sulfonamide

C8H15BrF3NO2S — CID 83058402

IUPACN-(1-bromobutan-2-yl)-4,4,4-trifluorobutane-1-sulfonamide
SMILESCCC(CBr)NS(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C8H15BrF3NO2S/c1-2-7(6-9)13-16(14,15)5-3-4-8(10,11)12/h7,13H,2-6H2,1H3
InChIKeyZBFDPPIXNZNNTK-UHFFFAOYSA-N
MW326.18 g/mol
LogP2.42
Rot. Bonds7

About N-(1-bromobutan-2-yl)-4,4,4-trifluorobutane-1-sulfonamide

N-(1-bromobutan-2-yl)-4,4,4-trifluorobutane-1-sulfonamide (PubChem CID 83058402) has the molecular formula C8H15BrF3NO2S and a molecular weight of 326.18 g/mol. Its IUPAC name is N-(1-bromobutan-2-yl)-4,4,4-trifluorobutane-1-sulfonamide.

Molecular Properties

Compound NameN-(1-bromobutan-2-yl)-4,4,4-trifluorobutane-1-sulfonamide
PubChem CID83058402
Molecular FormulaC8H15BrF3NO2S
Molecular Weight326.18 g/mol
Exact Mass325.00
IUPAC NameN-(1-bromobutan-2-yl)-4,4,4-trifluorobutane-1-sulfonamide
SMILESCCC(CBr)NS(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C8H15BrF3NO2S/c1-2-7(6-9)13-16(14,15)5-3-4-8(10,11)12/h7,13H,2-6H2,1H3
InChIKeyZBFDPPIXNZNNTK-UHFFFAOYSA-N
XLogP2.42
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.18
LogP ≤ 52.42
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 N-(1-bromobutan-2-yl)-4,4,4-trifluorobutane-1-sulfonamide?
The IUPAC name of N-(1-bromobutan-2-yl)-4,4,4-trifluorobutane-1-sulfonamide (CID 83058402) is N-(1-bromobutan-2-yl)-4,4,4-trifluorobutane-1-sulfonamide.
What is the SMILES notation for N-(1-bromobutan-2-yl)-4,4,4-trifluorobutane-1-sulfonamide?
The canonical SMILES for N-(1-bromobutan-2-yl)-4,4,4-trifluorobutane-1-sulfonamide is CCC(CBr)NS(=O)(=O)CCCC(F)(F)F.
What is the InChIKey of N-(1-bromobutan-2-yl)-4,4,4-trifluorobutane-1-sulfonamide?
The InChIKey is ZBFDPPIXNZNNTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15BrF3NO2S/c1-2-7(6-9)13-16(14,15)5-3-4-8(10,11)12/h7,13H,2-6H2,1H3.
What are the key properties of N-(1-bromobutan-2-yl)-4,4,4-trifluorobutane-1-sulfonamide?
N-(1-bromobutan-2-yl)-4,4,4-trifluorobutane-1-sulfonamide has a molecular weight of 326.18 g/mol, XLogP of 2.42, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bromobutan-2-yl)-4,4,4-trifluorobutane-1-sulfonamide is sourced from PubChem (CID 83058402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).