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

C10H19ClF3NO2S — CID 106146106

IUPACN-(4-chloro-2,2-dimethylbutyl)-4,4,4-trifluorobutane-1-sulfonamide
SMILESCC(C)(CCCl)CNS(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C10H19ClF3NO2S/c1-9(2,5-6-11)8-15-18(16,17)7-3-4-10(12,13)14/h15H,3-8H2,1-2H3
InChIKeyLMXSMFMGGFAXAC-UHFFFAOYSA-N
MW309.78 g/mol
LogP2.90
Rot. Bonds8

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

N-(4-chloro-2,2-dimethylbutyl)-4,4,4-trifluorobutane-1-sulfonamide (PubChem CID 106146106) has the molecular formula C10H19ClF3NO2S and a molecular weight of 309.78 g/mol. Its IUPAC name is N-(4-chloro-2,2-dimethylbutyl)-4,4,4-trifluorobutane-1-sulfonamide.

Molecular Properties

Compound NameN-(4-chloro-2,2-dimethylbutyl)-4,4,4-trifluorobutane-1-sulfonamide
PubChem CID106146106
Molecular FormulaC10H19ClF3NO2S
Molecular Weight309.78 g/mol
Exact Mass309.08
IUPAC NameN-(4-chloro-2,2-dimethylbutyl)-4,4,4-trifluorobutane-1-sulfonamide
SMILESCC(C)(CCCl)CNS(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C10H19ClF3NO2S/c1-9(2,5-6-11)8-15-18(16,17)7-3-4-10(12,13)14/h15H,3-8H2,1-2H3
InChIKeyLMXSMFMGGFAXAC-UHFFFAOYSA-N
XLogP2.90
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
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

4,4,4-trifluoro-N-(2-hydroxy-2-methylpropyl)butane-1-sulfonamide
CID 83059566
3-chloro-N-(4,4,4-trifluorobutyl)propane-1-sulfonamide
CID 115521751
N-(2-ethyl-2-hydroxybutyl)-4,4,4-trifluorobutane-1-sulfonamide
CID 83059714
N-(1,3-dichloro-2-methylpropan-2-yl)-4,4,4-trifluorobutane-1-sulfonamide
CID 83059299
4,4,4-trifluoro-N-(2-methylpropyl)butane-1-sulfonamide
CID 82903855
N-(5-chloro-2,2-dimethylpentyl)-2-ethoxyethanesulfonamide
CID 106146162
N-(4-chloropentyl)-4,4,4-trifluorobutane-1-sulfonamide
CID 106135566
4-chloro-2,2-dimethyl-N-(3,3,3-trifluoropropyl)butan-1-amine
CID 106139906
N-(4-chloro-2,2-dimethylbutyl)-4,4,4-trifluorobutanamide
CID 106143278
3-chloro-N-[2-(dimethylamino)-2-methylpropyl]propane-1-sulfonamide
CID 61249127
N-(5-chloro-2,2-dimethylpentyl)-2-methylpropane-1-sulfonamide
CID 106146169
4-(3-chloropropylsulfonyl)-1,1,1-trifluorobutane
CID 88547149

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2,2-dimethylbutyl)-4,4,4-trifluorobutane-1-sulfonamide?
The IUPAC name of N-(4-chloro-2,2-dimethylbutyl)-4,4,4-trifluorobutane-1-sulfonamide (CID 106146106) is N-(4-chloro-2,2-dimethylbutyl)-4,4,4-trifluorobutane-1-sulfonamide.
What is the SMILES notation for N-(4-chloro-2,2-dimethylbutyl)-4,4,4-trifluorobutane-1-sulfonamide?
The canonical SMILES for N-(4-chloro-2,2-dimethylbutyl)-4,4,4-trifluorobutane-1-sulfonamide is CC(C)(CCCl)CNS(=O)(=O)CCCC(F)(F)F.
What is the InChIKey of N-(4-chloro-2,2-dimethylbutyl)-4,4,4-trifluorobutane-1-sulfonamide?
The InChIKey is LMXSMFMGGFAXAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19ClF3NO2S/c1-9(2,5-6-11)8-15-18(16,17)7-3-4-10(12,13)14/h15H,3-8H2,1-2H3.
What are the key properties of N-(4-chloro-2,2-dimethylbutyl)-4,4,4-trifluorobutane-1-sulfonamide?
N-(4-chloro-2,2-dimethylbutyl)-4,4,4-trifluorobutane-1-sulfonamide has a molecular weight of 309.78 g/mol, XLogP of 2.90, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2,2-dimethylbutyl)-4,4,4-trifluorobutane-1-sulfonamide is sourced from PubChem (CID 106146106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).