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

C8H15BrF3NO2S — CID 83180717

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

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

N-(4-bromobutan-2-yl)-4,4,4-trifluorobutane-1-sulfonamide (PubChem CID 83180717) has the molecular formula C8H15BrF3NO2S and a molecular weight of 326.18 g/mol. Its IUPAC name is N-(4-bromobutan-2-yl)-4,4,4-trifluorobutane-1-sulfonamide.

Molecular Properties

Compound NameN-(4-bromobutan-2-yl)-4,4,4-trifluorobutane-1-sulfonamide
PubChem CID83180717
Molecular FormulaC8H15BrF3NO2S
Molecular Weight326.18 g/mol
Exact Mass325.00
IUPAC NameN-(4-bromobutan-2-yl)-4,4,4-trifluorobutane-1-sulfonamide
SMILESCC(CCBr)NS(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C8H15BrF3NO2S/c1-7(3-5-9)13-16(14,15)6-2-4-8(10,11)12/h7,13H,2-6H2,1H3
InChIKeyYZNOOPBXVTXSCA-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-(4-bromobutan-2-yl)-4,4,4-trifluorobutane-1-sulfonamide?
The IUPAC name of N-(4-bromobutan-2-yl)-4,4,4-trifluorobutane-1-sulfonamide (CID 83180717) is N-(4-bromobutan-2-yl)-4,4,4-trifluorobutane-1-sulfonamide.
What is the SMILES notation for N-(4-bromobutan-2-yl)-4,4,4-trifluorobutane-1-sulfonamide?
The canonical SMILES for N-(4-bromobutan-2-yl)-4,4,4-trifluorobutane-1-sulfonamide is CC(CCBr)NS(=O)(=O)CCCC(F)(F)F.
What is the InChIKey of N-(4-bromobutan-2-yl)-4,4,4-trifluorobutane-1-sulfonamide?
The InChIKey is YZNOOPBXVTXSCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15BrF3NO2S/c1-7(3-5-9)13-16(14,15)6-2-4-8(10,11)12/h7,13H,2-6H2,1H3.
What are the key properties of N-(4-bromobutan-2-yl)-4,4,4-trifluorobutane-1-sulfonamide?
N-(4-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-(4-bromobutan-2-yl)-4,4,4-trifluorobutane-1-sulfonamide is sourced from PubChem (CID 83180717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).