N-(2-bromoethyl)-N-cyclopropyl-4,4,4-trifluorobutane-1-sulfonamide

C9H15BrF3NO2S — CID 83059869

IUPACN-(2-bromoethyl)-N-cyclopropyl-4,4,4-trifluorobutane-1-sulfonamide
SMILESO=S(=O)(CCCC(F)(F)F)N(CCBr)C1CC1
InChIInChI=1S/C9H15BrF3NO2S/c10-5-6-14(8-2-3-8)17(15,16)7-1-4-9(11,12)13/h8H,1-7H2
InChIKeyIQMHMYQGGUQCAK-UHFFFAOYSA-N
MW338.19 g/mol
LogP2.52
Rot. Bonds7

About N-(2-bromoethyl)-N-cyclopropyl-4,4,4-trifluorobutane-1-sulfonamide

N-(2-bromoethyl)-N-cyclopropyl-4,4,4-trifluorobutane-1-sulfonamide (PubChem CID 83059869) has the molecular formula C9H15BrF3NO2S and a molecular weight of 338.19 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-cyclopropyl-4,4,4-trifluorobutane-1-sulfonamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-cyclopropyl-4,4,4-trifluorobutane-1-sulfonamide
PubChem CID83059869
Molecular FormulaC9H15BrF3NO2S
Molecular Weight338.19 g/mol
Exact Mass337.00
IUPAC NameN-(2-bromoethyl)-N-cyclopropyl-4,4,4-trifluorobutane-1-sulfonamide
SMILESO=S(=O)(CCCC(F)(F)F)N(CCBr)C1CC1
InChIInChI=1S/C9H15BrF3NO2S/c10-5-6-14(8-2-3-8)17(15,16)7-1-4-9(11,12)13/h8H,1-7H2
InChIKeyIQMHMYQGGUQCAK-UHFFFAOYSA-N
XLogP2.52
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.19
LogP ≤ 52.52
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)-N-cyclopropyl-4,4,4-trifluorobutane-1-sulfonamide?
The IUPAC name of N-(2-bromoethyl)-N-cyclopropyl-4,4,4-trifluorobutane-1-sulfonamide (CID 83059869) is N-(2-bromoethyl)-N-cyclopropyl-4,4,4-trifluorobutane-1-sulfonamide.
What is the SMILES notation for N-(2-bromoethyl)-N-cyclopropyl-4,4,4-trifluorobutane-1-sulfonamide?
The canonical SMILES for N-(2-bromoethyl)-N-cyclopropyl-4,4,4-trifluorobutane-1-sulfonamide is O=S(=O)(CCCC(F)(F)F)N(CCBr)C1CC1.
What is the InChIKey of N-(2-bromoethyl)-N-cyclopropyl-4,4,4-trifluorobutane-1-sulfonamide?
The InChIKey is IQMHMYQGGUQCAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15BrF3NO2S/c10-5-6-14(8-2-3-8)17(15,16)7-1-4-9(11,12)13/h8H,1-7H2.
What are the key properties of N-(2-bromoethyl)-N-cyclopropyl-4,4,4-trifluorobutane-1-sulfonamide?
N-(2-bromoethyl)-N-cyclopropyl-4,4,4-trifluorobutane-1-sulfonamide has a molecular weight of 338.19 g/mol, XLogP of 2.52, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-N-cyclopropyl-4,4,4-trifluorobutane-1-sulfonamide is sourced from PubChem (CID 83059869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).