N-(3,3-dimethylbutyl)-N-(2-methylpropyl)-2-(2,2,2-trifluoroethoxy)ethanesulfonamide

C14H28F3NO3S — CID 18735819

IUPACN-(3,3-dimethylbutyl)-N-(2-methylpropyl)-2-(2,2,2-trifluoroethoxy)ethanesulfonamide
SMILESCC(C)CN(CCC(C)(C)C)S(=O)(=O)CCOCC(F)(F)F
InChIInChI=1S/C14H28F3NO3S/c1-12(2)10-18(7-6-13(3,4)5)22(19,20)9-8-21-11-14(15,16)17/h12H,6-11H2,1-5H3
InChIKeyZDFVQVXYSULLCF-UHFFFAOYSA-N
MW347.44 g/mol
LogP3.29
Rot. Bonds9

About N-(3,3-dimethylbutyl)-N-(2-methylpropyl)-2-(2,2,2-trifluoroethoxy)ethanesulfonamide

N-(3,3-dimethylbutyl)-N-(2-methylpropyl)-2-(2,2,2-trifluoroethoxy)ethanesulfonamide (PubChem CID 18735819) has the molecular formula C14H28F3NO3S and a molecular weight of 347.44 g/mol. Its IUPAC name is N-(3,3-dimethylbutyl)-N-(2-methylpropyl)-2-(2,2,2-trifluoroethoxy)ethanesulfonamide.

Molecular Properties

Compound NameN-(3,3-dimethylbutyl)-N-(2-methylpropyl)-2-(2,2,2-trifluoroethoxy)ethanesulfonamide
PubChem CID18735819
Molecular FormulaC14H28F3NO3S
Molecular Weight347.44 g/mol
Exact Mass347.17
IUPAC NameN-(3,3-dimethylbutyl)-N-(2-methylpropyl)-2-(2,2,2-trifluoroethoxy)ethanesulfonamide
SMILESCC(C)CN(CCC(C)(C)C)S(=O)(=O)CCOCC(F)(F)F
InChIInChI=1S/C14H28F3NO3S/c1-12(2)10-18(7-6-13(3,4)5)22(19,20)9-8-21-11-14(15,16)17/h12H,6-11H2,1-5H3
InChIKeyZDFVQVXYSULLCF-UHFFFAOYSA-N
XLogP3.29
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3,3-dimethylbutyl)-N-(2-methylpropyl)-2-(2,2,2-trifluoroethoxy)ethanesulfonamide?
The IUPAC name of N-(3,3-dimethylbutyl)-N-(2-methylpropyl)-2-(2,2,2-trifluoroethoxy)ethanesulfonamide (CID 18735819) is N-(3,3-dimethylbutyl)-N-(2-methylpropyl)-2-(2,2,2-trifluoroethoxy)ethanesulfonamide.
What is the SMILES notation for N-(3,3-dimethylbutyl)-N-(2-methylpropyl)-2-(2,2,2-trifluoroethoxy)ethanesulfonamide?
The canonical SMILES for N-(3,3-dimethylbutyl)-N-(2-methylpropyl)-2-(2,2,2-trifluoroethoxy)ethanesulfonamide is CC(C)CN(CCC(C)(C)C)S(=O)(=O)CCOCC(F)(F)F.
What is the InChIKey of N-(3,3-dimethylbutyl)-N-(2-methylpropyl)-2-(2,2,2-trifluoroethoxy)ethanesulfonamide?
The InChIKey is ZDFVQVXYSULLCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28F3NO3S/c1-12(2)10-18(7-6-13(3,4)5)22(19,20)9-8-21-11-14(15,16)17/h12H,6-11H2,1-5H3.
What are the key properties of N-(3,3-dimethylbutyl)-N-(2-methylpropyl)-2-(2,2,2-trifluoroethoxy)ethanesulfonamide?
N-(3,3-dimethylbutyl)-N-(2-methylpropyl)-2-(2,2,2-trifluoroethoxy)ethanesulfonamide has a molecular weight of 347.44 g/mol, XLogP of 3.29, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-dimethylbutyl)-N-(2-methylpropyl)-2-(2,2,2-trifluoroethoxy)ethanesulfonamide is sourced from PubChem (CID 18735819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).