N-(2-bromoethyl)-4,4,4-trifluoro-N-pentan-3-ylbutane-1-sulfonamide

C11H21BrF3NO2S — CID 83059121

IUPACN-(2-bromoethyl)-4,4,4-trifluoro-N-pentan-3-ylbutane-1-sulfonamide
SMILESCCC(CC)N(CCBr)S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C11H21BrF3NO2S/c1-3-10(4-2)16(8-7-12)19(17,18)9-5-6-11(13,14)15/h10H,3-9H2,1-2H3
InChIKeyGVHCJUUZUFEKNM-UHFFFAOYSA-N
MW368.26 g/mol
LogP3.54
Rot. Bonds9

About N-(2-bromoethyl)-4,4,4-trifluoro-N-pentan-3-ylbutane-1-sulfonamide

N-(2-bromoethyl)-4,4,4-trifluoro-N-pentan-3-ylbutane-1-sulfonamide (PubChem CID 83059121) has the molecular formula C11H21BrF3NO2S and a molecular weight of 368.26 g/mol. Its IUPAC name is N-(2-bromoethyl)-4,4,4-trifluoro-N-pentan-3-ylbutane-1-sulfonamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-4,4,4-trifluoro-N-pentan-3-ylbutane-1-sulfonamide
PubChem CID83059121
Molecular FormulaC11H21BrF3NO2S
Molecular Weight368.26 g/mol
Exact Mass367.04
IUPAC NameN-(2-bromoethyl)-4,4,4-trifluoro-N-pentan-3-ylbutane-1-sulfonamide
SMILESCCC(CC)N(CCBr)S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C11H21BrF3NO2S/c1-3-10(4-2)16(8-7-12)19(17,18)9-5-6-11(13,14)15/h10H,3-9H2,1-2H3
InChIKeyGVHCJUUZUFEKNM-UHFFFAOYSA-N
XLogP3.54
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.26
LogP ≤ 53.54
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-pentan-3-ylbutane-1-sulfonamide?
The IUPAC name of N-(2-bromoethyl)-4,4,4-trifluoro-N-pentan-3-ylbutane-1-sulfonamide (CID 83059121) is N-(2-bromoethyl)-4,4,4-trifluoro-N-pentan-3-ylbutane-1-sulfonamide.
What is the SMILES notation for N-(2-bromoethyl)-4,4,4-trifluoro-N-pentan-3-ylbutane-1-sulfonamide?
The canonical SMILES for N-(2-bromoethyl)-4,4,4-trifluoro-N-pentan-3-ylbutane-1-sulfonamide is CCC(CC)N(CCBr)S(=O)(=O)CCCC(F)(F)F.
What is the InChIKey of N-(2-bromoethyl)-4,4,4-trifluoro-N-pentan-3-ylbutane-1-sulfonamide?
The InChIKey is GVHCJUUZUFEKNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21BrF3NO2S/c1-3-10(4-2)16(8-7-12)19(17,18)9-5-6-11(13,14)15/h10H,3-9H2,1-2H3.
What are the key properties of N-(2-bromoethyl)-4,4,4-trifluoro-N-pentan-3-ylbutane-1-sulfonamide?
N-(2-bromoethyl)-4,4,4-trifluoro-N-pentan-3-ylbutane-1-sulfonamide has a molecular weight of 368.26 g/mol, XLogP of 3.54, 9 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-pentan-3-ylbutane-1-sulfonamide is sourced from PubChem (CID 83059121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).