N-(3-bromobutyl)-4,4,4-trifluorobutane-1-sulfonamide

C8H15BrF3NO2S — CID 83058117

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

About N-(3-bromobutyl)-4,4,4-trifluorobutane-1-sulfonamide

N-(3-bromobutyl)-4,4,4-trifluorobutane-1-sulfonamide (PubChem CID 83058117) has the molecular formula C8H15BrF3NO2S and a molecular weight of 326.18 g/mol. Its IUPAC name is N-(3-bromobutyl)-4,4,4-trifluorobutane-1-sulfonamide.

Molecular Properties

Compound NameN-(3-bromobutyl)-4,4,4-trifluorobutane-1-sulfonamide
PubChem CID83058117
Molecular FormulaC8H15BrF3NO2S
Molecular Weight326.18 g/mol
Exact Mass325.00
IUPAC NameN-(3-bromobutyl)-4,4,4-trifluorobutane-1-sulfonamide
SMILESCC(Br)CCNS(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C8H15BrF3NO2S/c1-7(9)3-5-13-16(14,15)6-2-4-8(10,11)12/h7,13H,2-6H2,1H3
InChIKeyDWHVKAFWFZAIGM-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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Related Compounds

N-(3-bromo-2-methylpropyl)-4,4,4-trifluorobutane-1-sulfonamide
CID 83058255
N-(2-bromoethyl)-4,4,4-trifluorobutane-1-sulfonamide
CID 83058373
N-(1-bromobutan-2-yl)-4,4,4-trifluorobutane-1-sulfonamide
CID 83058402
N-(3-bromopropyl)-4,4,4-trifluorobutane-1-sulfonamide
CID 83058511
N-(1-bromopropan-2-yl)-4,4,4-trifluorobutane-1-sulfonamide
CID 83058543
N-(4-bromo-2-ethylbutyl)-4,4,4-trifluorobutane-1-sulfonamide
CID 83058544
N-(5-bromopentan-2-yl)-4,4,4-trifluorobutane-1-sulfonamide
CID 83058815
N-(4-bromo-2-methylbutyl)-4,4,4-trifluorobutane-1-sulfonamide
CID 83058816
N-(3-bromo-2,2-dimethylpropyl)-4,4,4-trifluorobutane-1-sulfonamide
CID 83058947
N-(2-bromopropyl)-4,4,4-trifluorobutane-1-sulfonamide
CID 83059297
N-(4-bromobutan-2-yl)-4,4,4-trifluorobutane-1-sulfonamide
CID 83180717
N-(4-bromopentan-2-yl)-4,4,4-trifluorobutane-1-sulfonamide
CID 104111139

Frequently Asked Questions

What is the IUPAC name of N-(3-bromobutyl)-4,4,4-trifluorobutane-1-sulfonamide?
The IUPAC name of N-(3-bromobutyl)-4,4,4-trifluorobutane-1-sulfonamide (CID 83058117) is N-(3-bromobutyl)-4,4,4-trifluorobutane-1-sulfonamide.
What is the SMILES notation for N-(3-bromobutyl)-4,4,4-trifluorobutane-1-sulfonamide?
The canonical SMILES for N-(3-bromobutyl)-4,4,4-trifluorobutane-1-sulfonamide is CC(Br)CCNS(=O)(=O)CCCC(F)(F)F.
What is the InChIKey of N-(3-bromobutyl)-4,4,4-trifluorobutane-1-sulfonamide?
The InChIKey is DWHVKAFWFZAIGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15BrF3NO2S/c1-7(9)3-5-13-16(14,15)6-2-4-8(10,11)12/h7,13H,2-6H2,1H3.
What are the key properties of N-(3-bromobutyl)-4,4,4-trifluorobutane-1-sulfonamide?
N-(3-bromobutyl)-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-(3-bromobutyl)-4,4,4-trifluorobutane-1-sulfonamide is sourced from PubChem (CID 83058117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).