N-[3-(bromomethyl)pentan-3-yl]-4,4,4-trifluorobutane-1-sulfonamide

C10H19BrF3NO2S — CID 83058401

IUPACN-[3-(bromomethyl)pentan-3-yl]-4,4,4-trifluorobutane-1-sulfonamide
SMILESCCC(CC)(CBr)NS(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C10H19BrF3NO2S/c1-3-9(4-2,8-11)15-18(16,17)7-5-6-10(12,13)14/h15H,3-8H2,1-2H3
InChIKeyNZNLZEUMUJAIIU-UHFFFAOYSA-N
MW354.23 g/mol
LogP3.20
Rot. Bonds8

About N-[3-(bromomethyl)pentan-3-yl]-4,4,4-trifluorobutane-1-sulfonamide

N-[3-(bromomethyl)pentan-3-yl]-4,4,4-trifluorobutane-1-sulfonamide (PubChem CID 83058401) has the molecular formula C10H19BrF3NO2S and a molecular weight of 354.23 g/mol. Its IUPAC name is N-[3-(bromomethyl)pentan-3-yl]-4,4,4-trifluorobutane-1-sulfonamide.

Molecular Properties

Compound NameN-[3-(bromomethyl)pentan-3-yl]-4,4,4-trifluorobutane-1-sulfonamide
PubChem CID83058401
Molecular FormulaC10H19BrF3NO2S
Molecular Weight354.23 g/mol
Exact Mass353.03
IUPAC NameN-[3-(bromomethyl)pentan-3-yl]-4,4,4-trifluorobutane-1-sulfonamide
SMILESCCC(CC)(CBr)NS(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C10H19BrF3NO2S/c1-3-9(4-2,8-11)15-18(16,17)7-5-6-10(12,13)14/h15H,3-8H2,1-2H3
InChIKeyNZNLZEUMUJAIIU-UHFFFAOYSA-N
XLogP3.20
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.23
LogP ≤ 53.20
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-[3-(bromomethyl)pentan-3-yl]-4,4,4-trifluorobutane-1-sulfonamide?
The IUPAC name of N-[3-(bromomethyl)pentan-3-yl]-4,4,4-trifluorobutane-1-sulfonamide (CID 83058401) is N-[3-(bromomethyl)pentan-3-yl]-4,4,4-trifluorobutane-1-sulfonamide.
What is the SMILES notation for N-[3-(bromomethyl)pentan-3-yl]-4,4,4-trifluorobutane-1-sulfonamide?
The canonical SMILES for N-[3-(bromomethyl)pentan-3-yl]-4,4,4-trifluorobutane-1-sulfonamide is CCC(CC)(CBr)NS(=O)(=O)CCCC(F)(F)F.
What is the InChIKey of N-[3-(bromomethyl)pentan-3-yl]-4,4,4-trifluorobutane-1-sulfonamide?
The InChIKey is NZNLZEUMUJAIIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19BrF3NO2S/c1-3-9(4-2,8-11)15-18(16,17)7-5-6-10(12,13)14/h15H,3-8H2,1-2H3.
What are the key properties of N-[3-(bromomethyl)pentan-3-yl]-4,4,4-trifluorobutane-1-sulfonamide?
N-[3-(bromomethyl)pentan-3-yl]-4,4,4-trifluorobutane-1-sulfonamide has a molecular weight of 354.23 g/mol, XLogP of 3.20, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(bromomethyl)pentan-3-yl]-4,4,4-trifluorobutane-1-sulfonamide is sourced from PubChem (CID 83058401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).