N-[1-bromo-2-(bromomethyl)butan-2-yl]-4,4,4-trifluorobutane-1-sulfonamide

C9H16Br2F3NO2S — CID 107868292

IUPACN-[1-bromo-2-(bromomethyl)butan-2-yl]-4,4,4-trifluorobutane-1-sulfonamide
SMILESCCC(CBr)(CBr)NS(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C9H16Br2F3NO2S/c1-2-8(6-10,7-11)15-18(16,17)5-3-4-9(12,13)14/h15H,2-7H2,1H3
InChIKeyXIZMNGQCWLHEGG-UHFFFAOYSA-N
MW419.10 g/mol
LogP3.19
Rot. Bonds8

About N-[1-bromo-2-(bromomethyl)butan-2-yl]-4,4,4-trifluorobutane-1-sulfonamide

N-[1-bromo-2-(bromomethyl)butan-2-yl]-4,4,4-trifluorobutane-1-sulfonamide (PubChem CID 107868292) has the molecular formula C9H16Br2F3NO2S and a molecular weight of 419.10 g/mol. Its IUPAC name is N-[1-bromo-2-(bromomethyl)butan-2-yl]-4,4,4-trifluorobutane-1-sulfonamide.

Molecular Properties

Compound NameN-[1-bromo-2-(bromomethyl)butan-2-yl]-4,4,4-trifluorobutane-1-sulfonamide
PubChem CID107868292
Molecular FormulaC9H16Br2F3NO2S
Molecular Weight419.10 g/mol
Exact Mass416.92
IUPAC NameN-[1-bromo-2-(bromomethyl)butan-2-yl]-4,4,4-trifluorobutane-1-sulfonamide
SMILESCCC(CBr)(CBr)NS(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C9H16Br2F3NO2S/c1-2-8(6-10,7-11)15-18(16,17)5-3-4-9(12,13)14/h15H,2-7H2,1H3
InChIKeyXIZMNGQCWLHEGG-UHFFFAOYSA-N
XLogP3.19
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.10
LogP ≤ 53.19
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-bromo-2-(bromomethyl)butan-2-yl]-4,4,4-trifluorobutane-1-sulfonamide?
The IUPAC name of N-[1-bromo-2-(bromomethyl)butan-2-yl]-4,4,4-trifluorobutane-1-sulfonamide (CID 107868292) is N-[1-bromo-2-(bromomethyl)butan-2-yl]-4,4,4-trifluorobutane-1-sulfonamide.
What is the SMILES notation for N-[1-bromo-2-(bromomethyl)butan-2-yl]-4,4,4-trifluorobutane-1-sulfonamide?
The canonical SMILES for N-[1-bromo-2-(bromomethyl)butan-2-yl]-4,4,4-trifluorobutane-1-sulfonamide is CCC(CBr)(CBr)NS(=O)(=O)CCCC(F)(F)F.
What is the InChIKey of N-[1-bromo-2-(bromomethyl)butan-2-yl]-4,4,4-trifluorobutane-1-sulfonamide?
The InChIKey is XIZMNGQCWLHEGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16Br2F3NO2S/c1-2-8(6-10,7-11)15-18(16,17)5-3-4-9(12,13)14/h15H,2-7H2,1H3.
What are the key properties of N-[1-bromo-2-(bromomethyl)butan-2-yl]-4,4,4-trifluorobutane-1-sulfonamide?
N-[1-bromo-2-(bromomethyl)butan-2-yl]-4,4,4-trifluorobutane-1-sulfonamide has a molecular weight of 419.10 g/mol, XLogP of 3.19, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-bromo-2-(bromomethyl)butan-2-yl]-4,4,4-trifluorobutane-1-sulfonamide is sourced from PubChem (CID 107868292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).