N-(2-bromo-2-phenylethyl)-4,4,4-trifluorobutane-1-sulfonamide

C12H15BrF3NO2S — CID 83059296

IUPACN-(2-bromo-2-phenylethyl)-4,4,4-trifluorobutane-1-sulfonamide
SMILESO=S(=O)(CCCC(F)(F)F)NCC(Br)c1ccccc1
InChIInChI=1S/C12H15BrF3NO2S/c13-11(10-5-2-1-3-6-10)9-17-20(18,19)8-4-7-12(14,15)16/h1-3,5-6,11,17H,4,7-9H2
InChIKeyQBOVOWLULGHWPG-UHFFFAOYSA-N
MW374.22 g/mol
LogP3.38
Rot. Bonds7

About N-(2-bromo-2-phenylethyl)-4,4,4-trifluorobutane-1-sulfonamide

N-(2-bromo-2-phenylethyl)-4,4,4-trifluorobutane-1-sulfonamide (PubChem CID 83059296) has the molecular formula C12H15BrF3NO2S and a molecular weight of 374.22 g/mol. Its IUPAC name is N-(2-bromo-2-phenylethyl)-4,4,4-trifluorobutane-1-sulfonamide.

Molecular Properties

Compound NameN-(2-bromo-2-phenylethyl)-4,4,4-trifluorobutane-1-sulfonamide
PubChem CID83059296
Molecular FormulaC12H15BrF3NO2S
Molecular Weight374.22 g/mol
Exact Mass373.00
IUPAC NameN-(2-bromo-2-phenylethyl)-4,4,4-trifluorobutane-1-sulfonamide
SMILESO=S(=O)(CCCC(F)(F)F)NCC(Br)c1ccccc1
InChIInChI=1S/C12H15BrF3NO2S/c13-11(10-5-2-1-3-6-10)9-17-20(18,19)8-4-7-12(14,15)16/h1-3,5-6,11,17H,4,7-9H2
InChIKeyQBOVOWLULGHWPG-UHFFFAOYSA-N
XLogP3.38
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.22
LogP ≤ 53.38
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-(2-bromo-2-phenylethyl)-4,4,4-trifluorobutane-1-sulfonamide?
The IUPAC name of N-(2-bromo-2-phenylethyl)-4,4,4-trifluorobutane-1-sulfonamide (CID 83059296) is N-(2-bromo-2-phenylethyl)-4,4,4-trifluorobutane-1-sulfonamide.
What is the SMILES notation for N-(2-bromo-2-phenylethyl)-4,4,4-trifluorobutane-1-sulfonamide?
The canonical SMILES for N-(2-bromo-2-phenylethyl)-4,4,4-trifluorobutane-1-sulfonamide is O=S(=O)(CCCC(F)(F)F)NCC(Br)c1ccccc1.
What is the InChIKey of N-(2-bromo-2-phenylethyl)-4,4,4-trifluorobutane-1-sulfonamide?
The InChIKey is QBOVOWLULGHWPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrF3NO2S/c13-11(10-5-2-1-3-6-10)9-17-20(18,19)8-4-7-12(14,15)16/h1-3,5-6,11,17H,4,7-9H2.
What are the key properties of N-(2-bromo-2-phenylethyl)-4,4,4-trifluorobutane-1-sulfonamide?
N-(2-bromo-2-phenylethyl)-4,4,4-trifluorobutane-1-sulfonamide has a molecular weight of 374.22 g/mol, XLogP of 3.38, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-2-phenylethyl)-4,4,4-trifluorobutane-1-sulfonamide is sourced from PubChem (CID 83059296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).