N-(4-chloro-2-ethylbutyl)-4,4,4-trifluorobutane-1-sulfonamide

C10H19ClF3NO2S — CID 83059431

IUPACN-(4-chloro-2-ethylbutyl)-4,4,4-trifluorobutane-1-sulfonamide
SMILESCCC(CCCl)CNS(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C10H19ClF3NO2S/c1-2-9(4-6-11)8-15-18(16,17)7-3-5-10(12,13)14/h9,15H,2-8H2,1H3
InChIKeyZPHBJHONAWEVDF-UHFFFAOYSA-N
MW309.78 g/mol
LogP2.90
Rot. Bonds9

About N-(4-chloro-2-ethylbutyl)-4,4,4-trifluorobutane-1-sulfonamide

N-(4-chloro-2-ethylbutyl)-4,4,4-trifluorobutane-1-sulfonamide (PubChem CID 83059431) has the molecular formula C10H19ClF3NO2S and a molecular weight of 309.78 g/mol. Its IUPAC name is N-(4-chloro-2-ethylbutyl)-4,4,4-trifluorobutane-1-sulfonamide.

Molecular Properties

Compound NameN-(4-chloro-2-ethylbutyl)-4,4,4-trifluorobutane-1-sulfonamide
PubChem CID83059431
Molecular FormulaC10H19ClF3NO2S
Molecular Weight309.78 g/mol
Exact Mass309.08
IUPAC NameN-(4-chloro-2-ethylbutyl)-4,4,4-trifluorobutane-1-sulfonamide
SMILESCCC(CCCl)CNS(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C10H19ClF3NO2S/c1-2-9(4-6-11)8-15-18(16,17)7-3-5-10(12,13)14/h9,15H,2-8H2,1H3
InChIKeyZPHBJHONAWEVDF-UHFFFAOYSA-N
XLogP2.90
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.78
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-(4-chloro-2-methylbutyl)-1,1-difluoromethanesulfonamide
CID 66092048
3-chloro-2-methyl-N-(3,3,3-trifluoropropyl)propane-1-sulfonamide
CID 79585264
N-(4-chloro-2-ethylbutyl)-1,1-difluoromethanesulfonamide
CID 80313234
N-[3-(chloromethyl)pentan-3-yl]-4,4,4-trifluorobutane-1-sulfonamide
CID 83058250
N-(2-chloro-2-cyclopropylethyl)-4,4,4-trifluorobutane-1-sulfonamide
CID 83058538
N-(3-chloro-2-methylpropyl)-4,4,4-trifluorobutane-1-sulfonamide
CID 83058539
N-[(2-chlorocyclopentyl)methyl]-4,4,4-trifluorobutane-1-sulfonamide
CID 83058667
N-[(3-chlorocyclobutyl)methyl]-4,4,4-trifluorobutane-1-sulfonamide
CID 83059119
N-(4-chloro-2-methylbutyl)-4,4,4-trifluorobutane-1-sulfonamide
CID 83059293
N-(1-chloro-3-methylbutan-2-yl)-4,4,4-trifluorobutane-1-sulfonamide
CID 83059294
N-(5-chloropentan-2-yl)-4,4,4-trifluorobutane-1-sulfonamide
CID 83059430
N-(1-chloro-4-methylpentan-2-yl)-4,4,4-trifluorobutane-1-sulfonamide
CID 83059587

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-ethylbutyl)-4,4,4-trifluorobutane-1-sulfonamide?
The IUPAC name of N-(4-chloro-2-ethylbutyl)-4,4,4-trifluorobutane-1-sulfonamide (CID 83059431) is N-(4-chloro-2-ethylbutyl)-4,4,4-trifluorobutane-1-sulfonamide.
What is the SMILES notation for N-(4-chloro-2-ethylbutyl)-4,4,4-trifluorobutane-1-sulfonamide?
The canonical SMILES for N-(4-chloro-2-ethylbutyl)-4,4,4-trifluorobutane-1-sulfonamide is CCC(CCCl)CNS(=O)(=O)CCCC(F)(F)F.
What is the InChIKey of N-(4-chloro-2-ethylbutyl)-4,4,4-trifluorobutane-1-sulfonamide?
The InChIKey is ZPHBJHONAWEVDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19ClF3NO2S/c1-2-9(4-6-11)8-15-18(16,17)7-3-5-10(12,13)14/h9,15H,2-8H2,1H3.
What are the key properties of N-(4-chloro-2-ethylbutyl)-4,4,4-trifluorobutane-1-sulfonamide?
N-(4-chloro-2-ethylbutyl)-4,4,4-trifluorobutane-1-sulfonamide has a molecular weight of 309.78 g/mol, XLogP of 2.90, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-ethylbutyl)-4,4,4-trifluorobutane-1-sulfonamide is sourced from PubChem (CID 83059431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).