N-(2-bromoethyl)-4,4,4-trifluoro-N-propylbutane-1-sulfonamide

C9H17BrF3NO2S — CID 83058813

IUPACN-(2-bromoethyl)-4,4,4-trifluoro-N-propylbutane-1-sulfonamide
SMILESCCCN(CCBr)S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C9H17BrF3NO2S/c1-2-6-14(7-5-10)17(15,16)8-3-4-9(11,12)13/h2-8H2,1H3
InChIKeyUPPSNTZEIFRUCQ-UHFFFAOYSA-N
MW340.21 g/mol
LogP2.77
Rot. Bonds8

About N-(2-bromoethyl)-4,4,4-trifluoro-N-propylbutane-1-sulfonamide

N-(2-bromoethyl)-4,4,4-trifluoro-N-propylbutane-1-sulfonamide (PubChem CID 83058813) has the molecular formula C9H17BrF3NO2S and a molecular weight of 340.21 g/mol. Its IUPAC name is N-(2-bromoethyl)-4,4,4-trifluoro-N-propylbutane-1-sulfonamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-4,4,4-trifluoro-N-propylbutane-1-sulfonamide
PubChem CID83058813
Molecular FormulaC9H17BrF3NO2S
Molecular Weight340.21 g/mol
Exact Mass339.01
IUPAC NameN-(2-bromoethyl)-4,4,4-trifluoro-N-propylbutane-1-sulfonamide
SMILESCCCN(CCBr)S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C9H17BrF3NO2S/c1-2-6-14(7-5-10)17(15,16)8-3-4-9(11,12)13/h2-8H2,1H3
InChIKeyUPPSNTZEIFRUCQ-UHFFFAOYSA-N
XLogP2.77
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.21
LogP ≤ 52.77
H-Bond Donors ≤ 50
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-bromoethyl)-4,4,4-trifluoro-N-propylbutane-1-sulfonamide?
The IUPAC name of N-(2-bromoethyl)-4,4,4-trifluoro-N-propylbutane-1-sulfonamide (CID 83058813) is N-(2-bromoethyl)-4,4,4-trifluoro-N-propylbutane-1-sulfonamide.
What is the SMILES notation for N-(2-bromoethyl)-4,4,4-trifluoro-N-propylbutane-1-sulfonamide?
The canonical SMILES for N-(2-bromoethyl)-4,4,4-trifluoro-N-propylbutane-1-sulfonamide is CCCN(CCBr)S(=O)(=O)CCCC(F)(F)F.
What is the InChIKey of N-(2-bromoethyl)-4,4,4-trifluoro-N-propylbutane-1-sulfonamide?
The InChIKey is UPPSNTZEIFRUCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17BrF3NO2S/c1-2-6-14(7-5-10)17(15,16)8-3-4-9(11,12)13/h2-8H2,1H3.
What are the key properties of N-(2-bromoethyl)-4,4,4-trifluoro-N-propylbutane-1-sulfonamide?
N-(2-bromoethyl)-4,4,4-trifluoro-N-propylbutane-1-sulfonamide has a molecular weight of 340.21 g/mol, XLogP of 2.77, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-4,4,4-trifluoro-N-propylbutane-1-sulfonamide is sourced from PubChem (CID 83058813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).