N-(2-bromopropyl)-4,4,4-trifluorobutane-1-sulfonamide

C7H13BrF3NO2S — CID 83059297

IUPACN-(2-bromopropyl)-4,4,4-trifluorobutane-1-sulfonamide
SMILESCC(Br)CNS(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C7H13BrF3NO2S/c1-6(8)5-12-15(13,14)4-2-3-7(9,10)11/h6,12H,2-5H2,1H3
InChIKeyLRFHYXXLIFEJIC-UHFFFAOYSA-N
MW312.15 g/mol
LogP2.03
Rot. Bonds6

About N-(2-bromopropyl)-4,4,4-trifluorobutane-1-sulfonamide

N-(2-bromopropyl)-4,4,4-trifluorobutane-1-sulfonamide (PubChem CID 83059297) has the molecular formula C7H13BrF3NO2S and a molecular weight of 312.15 g/mol. Its IUPAC name is N-(2-bromopropyl)-4,4,4-trifluorobutane-1-sulfonamide.

Molecular Properties

Compound NameN-(2-bromopropyl)-4,4,4-trifluorobutane-1-sulfonamide
PubChem CID83059297
Molecular FormulaC7H13BrF3NO2S
Molecular Weight312.15 g/mol
Exact Mass310.98
IUPAC NameN-(2-bromopropyl)-4,4,4-trifluorobutane-1-sulfonamide
SMILESCC(Br)CNS(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C7H13BrF3NO2S/c1-6(8)5-12-15(13,14)4-2-3-7(9,10)11/h6,12H,2-5H2,1H3
InChIKeyLRFHYXXLIFEJIC-UHFFFAOYSA-N
XLogP2.03
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.15
LogP ≤ 52.03
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-(2-bromopropyl)-4,4,4-trifluorobutane-1-sulfonamide?
The IUPAC name of N-(2-bromopropyl)-4,4,4-trifluorobutane-1-sulfonamide (CID 83059297) is N-(2-bromopropyl)-4,4,4-trifluorobutane-1-sulfonamide.
What is the SMILES notation for N-(2-bromopropyl)-4,4,4-trifluorobutane-1-sulfonamide?
The canonical SMILES for N-(2-bromopropyl)-4,4,4-trifluorobutane-1-sulfonamide is CC(Br)CNS(=O)(=O)CCCC(F)(F)F.
What is the InChIKey of N-(2-bromopropyl)-4,4,4-trifluorobutane-1-sulfonamide?
The InChIKey is LRFHYXXLIFEJIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13BrF3NO2S/c1-6(8)5-12-15(13,14)4-2-3-7(9,10)11/h6,12H,2-5H2,1H3.
What are the key properties of N-(2-bromopropyl)-4,4,4-trifluorobutane-1-sulfonamide?
N-(2-bromopropyl)-4,4,4-trifluorobutane-1-sulfonamide has a molecular weight of 312.15 g/mol, XLogP of 2.03, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromopropyl)-4,4,4-trifluorobutane-1-sulfonamide is sourced from PubChem (CID 83059297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).