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

C14H28F3NO3S — CID 18736072

IUPACN-butyl-N-(3,3-dimethylbutyl)-2-(2,2,2-trifluoroethoxy)ethanesulfonamide
SMILESCCCCN(CCC(C)(C)C)S(=O)(=O)CCOCC(F)(F)F
InChIInChI=1S/C14H28F3NO3S/c1-5-6-8-18(9-7-13(2,3)4)22(19,20)11-10-21-12-14(15,16)17/h5-12H2,1-4H3
InChIKeyOXVCREGUDLEHMS-UHFFFAOYSA-N
MW347.44 g/mol
LogP3.43
Rot. Bonds10

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

N-butyl-N-(3,3-dimethylbutyl)-2-(2,2,2-trifluoroethoxy)ethanesulfonamide (PubChem CID 18736072) has the molecular formula C14H28F3NO3S and a molecular weight of 347.44 g/mol. Its IUPAC name is N-butyl-N-(3,3-dimethylbutyl)-2-(2,2,2-trifluoroethoxy)ethanesulfonamide.

Molecular Properties

Compound NameN-butyl-N-(3,3-dimethylbutyl)-2-(2,2,2-trifluoroethoxy)ethanesulfonamide
PubChem CID18736072
Molecular FormulaC14H28F3NO3S
Molecular Weight347.44 g/mol
Exact Mass347.17
IUPAC NameN-butyl-N-(3,3-dimethylbutyl)-2-(2,2,2-trifluoroethoxy)ethanesulfonamide
SMILESCCCCN(CCC(C)(C)C)S(=O)(=O)CCOCC(F)(F)F
InChIInChI=1S/C14H28F3NO3S/c1-5-6-8-18(9-7-13(2,3)4)22(19,20)11-10-21-12-14(15,16)17/h5-12H2,1-4H3
InChIKeyOXVCREGUDLEHMS-UHFFFAOYSA-N
XLogP3.43
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-butyl-N-(3,3-dimethylbutyl)-2-(2,2,2-trifluoroethoxy)ethanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-(3,3-dimethylbutyl)-2-(2,2,2-trifluoroethoxy)ethanesulfonamide?
The IUPAC name of N-butyl-N-(3,3-dimethylbutyl)-2-(2,2,2-trifluoroethoxy)ethanesulfonamide (CID 18736072) is N-butyl-N-(3,3-dimethylbutyl)-2-(2,2,2-trifluoroethoxy)ethanesulfonamide.
What is the SMILES notation for N-butyl-N-(3,3-dimethylbutyl)-2-(2,2,2-trifluoroethoxy)ethanesulfonamide?
The canonical SMILES for N-butyl-N-(3,3-dimethylbutyl)-2-(2,2,2-trifluoroethoxy)ethanesulfonamide is CCCCN(CCC(C)(C)C)S(=O)(=O)CCOCC(F)(F)F.
What is the InChIKey of N-butyl-N-(3,3-dimethylbutyl)-2-(2,2,2-trifluoroethoxy)ethanesulfonamide?
The InChIKey is OXVCREGUDLEHMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28F3NO3S/c1-5-6-8-18(9-7-13(2,3)4)22(19,20)11-10-21-12-14(15,16)17/h5-12H2,1-4H3.
What are the key properties of N-butyl-N-(3,3-dimethylbutyl)-2-(2,2,2-trifluoroethoxy)ethanesulfonamide?
N-butyl-N-(3,3-dimethylbutyl)-2-(2,2,2-trifluoroethoxy)ethanesulfonamide has a molecular weight of 347.44 g/mol, XLogP of 3.43, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-(3,3-dimethylbutyl)-2-(2,2,2-trifluoroethoxy)ethanesulfonamide is sourced from PubChem (CID 18736072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).