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

C11H21BrF3NO2S — CID 107158094

IUPACN-(2-bromo-4,4-dimethylpentyl)-4,4,4-trifluorobutane-1-sulfonamide
SMILESCC(C)(C)CC(Br)CNS(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C11H21BrF3NO2S/c1-10(2,3)7-9(12)8-16-19(17,18)6-4-5-11(13,14)15/h9,16H,4-8H2,1-3H3
InChIKeyKUSJJPKAYKMMKD-UHFFFAOYSA-N
MW368.26 g/mol
LogP3.45
Rot. Bonds7

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

N-(2-bromo-4,4-dimethylpentyl)-4,4,4-trifluorobutane-1-sulfonamide (PubChem CID 107158094) has the molecular formula C11H21BrF3NO2S and a molecular weight of 368.26 g/mol. Its IUPAC name is N-(2-bromo-4,4-dimethylpentyl)-4,4,4-trifluorobutane-1-sulfonamide.

Molecular Properties

Compound NameN-(2-bromo-4,4-dimethylpentyl)-4,4,4-trifluorobutane-1-sulfonamide
PubChem CID107158094
Molecular FormulaC11H21BrF3NO2S
Molecular Weight368.26 g/mol
Exact Mass367.04
IUPAC NameN-(2-bromo-4,4-dimethylpentyl)-4,4,4-trifluorobutane-1-sulfonamide
SMILESCC(C)(C)CC(Br)CNS(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C11H21BrF3NO2S/c1-10(2,3)7-9(12)8-16-19(17,18)6-4-5-11(13,14)15/h9,16H,4-8H2,1-3H3
InChIKeyKUSJJPKAYKMMKD-UHFFFAOYSA-N
XLogP3.45
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.26
LogP ≤ 53.45
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-4,4-dimethylpentyl)-4,4,4-trifluorobutane-1-sulfonamide?
The IUPAC name of N-(2-bromo-4,4-dimethylpentyl)-4,4,4-trifluorobutane-1-sulfonamide (CID 107158094) is N-(2-bromo-4,4-dimethylpentyl)-4,4,4-trifluorobutane-1-sulfonamide.
What is the SMILES notation for N-(2-bromo-4,4-dimethylpentyl)-4,4,4-trifluorobutane-1-sulfonamide?
The canonical SMILES for N-(2-bromo-4,4-dimethylpentyl)-4,4,4-trifluorobutane-1-sulfonamide is CC(C)(C)CC(Br)CNS(=O)(=O)CCCC(F)(F)F.
What is the InChIKey of N-(2-bromo-4,4-dimethylpentyl)-4,4,4-trifluorobutane-1-sulfonamide?
The InChIKey is KUSJJPKAYKMMKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21BrF3NO2S/c1-10(2,3)7-9(12)8-16-19(17,18)6-4-5-11(13,14)15/h9,16H,4-8H2,1-3H3.
What are the key properties of N-(2-bromo-4,4-dimethylpentyl)-4,4,4-trifluorobutane-1-sulfonamide?
N-(2-bromo-4,4-dimethylpentyl)-4,4,4-trifluorobutane-1-sulfonamide has a molecular weight of 368.26 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4,4-dimethylpentyl)-4,4,4-trifluorobutane-1-sulfonamide is sourced from PubChem (CID 107158094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).