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

C10H19BrF3NO2S — CID 83057947

IUPACN-(2-bromoethyl)-N-butyl-4,4,4-trifluorobutane-1-sulfonamide
SMILESCCCCN(CCBr)S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C10H19BrF3NO2S/c1-2-3-7-15(8-6-11)18(16,17)9-4-5-10(12,13)14/h2-9H2,1H3
InChIKeySZPHXBYJCSLUTJ-UHFFFAOYSA-N
MW354.23 g/mol
LogP3.16
Rot. Bonds9

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

N-(2-bromoethyl)-N-butyl-4,4,4-trifluorobutane-1-sulfonamide (PubChem CID 83057947) has the molecular formula C10H19BrF3NO2S and a molecular weight of 354.23 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-butyl-4,4,4-trifluorobutane-1-sulfonamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-butyl-4,4,4-trifluorobutane-1-sulfonamide
PubChem CID83057947
Molecular FormulaC10H19BrF3NO2S
Molecular Weight354.23 g/mol
Exact Mass353.03
IUPAC NameN-(2-bromoethyl)-N-butyl-4,4,4-trifluorobutane-1-sulfonamide
SMILESCCCCN(CCBr)S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C10H19BrF3NO2S/c1-2-3-7-15(8-6-11)18(16,17)9-4-5-10(12,13)14/h2-9H2,1H3
InChIKeySZPHXBYJCSLUTJ-UHFFFAOYSA-N
XLogP3.16
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.23
LogP ≤ 53.16
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-butyl-4,4,4-trifluorobutane-1-sulfonamide?
The IUPAC name of N-(2-bromoethyl)-N-butyl-4,4,4-trifluorobutane-1-sulfonamide (CID 83057947) is N-(2-bromoethyl)-N-butyl-4,4,4-trifluorobutane-1-sulfonamide.
What is the SMILES notation for N-(2-bromoethyl)-N-butyl-4,4,4-trifluorobutane-1-sulfonamide?
The canonical SMILES for N-(2-bromoethyl)-N-butyl-4,4,4-trifluorobutane-1-sulfonamide is CCCCN(CCBr)S(=O)(=O)CCCC(F)(F)F.
What is the InChIKey of N-(2-bromoethyl)-N-butyl-4,4,4-trifluorobutane-1-sulfonamide?
The InChIKey is SZPHXBYJCSLUTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19BrF3NO2S/c1-2-3-7-15(8-6-11)18(16,17)9-4-5-10(12,13)14/h2-9H2,1H3.
What are the key properties of N-(2-bromoethyl)-N-butyl-4,4,4-trifluorobutane-1-sulfonamide?
N-(2-bromoethyl)-N-butyl-4,4,4-trifluorobutane-1-sulfonamide has a molecular weight of 354.23 g/mol, XLogP of 3.16, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-N-butyl-4,4,4-trifluorobutane-1-sulfonamide is sourced from PubChem (CID 83057947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).