N-[2-methyl-1-(4,4,4-trifluorobutylamino)propan-2-yl]methanesulfonamide

C9H19F3N2O2S — CID 113326352

IUPACN-[2-methyl-1-(4,4,4-trifluorobutylamino)propan-2-yl]methanesulfonamide
SMILESCC(C)(CNCCCC(F)(F)F)NS(C)(=O)=O
InChIInChI=1S/C9H19F3N2O2S/c1-8(2,14-17(3,15)16)7-13-6-4-5-9(10,11)12/h13-14H,4-7H2,1-3H3
InChIKeyQGLKNKUPCDBNAF-UHFFFAOYSA-N
MW276.32 g/mol
LogP1.25
Rot. Bonds7

About N-[2-methyl-1-(4,4,4-trifluorobutylamino)propan-2-yl]methanesulfonamide

N-[2-methyl-1-(4,4,4-trifluorobutylamino)propan-2-yl]methanesulfonamide (PubChem CID 113326352) has the molecular formula C9H19F3N2O2S and a molecular weight of 276.32 g/mol. Its IUPAC name is N-[2-methyl-1-(4,4,4-trifluorobutylamino)propan-2-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-methyl-1-(4,4,4-trifluorobutylamino)propan-2-yl]methanesulfonamide
PubChem CID113326352
Molecular FormulaC9H19F3N2O2S
Molecular Weight276.32 g/mol
Exact Mass276.11
IUPAC NameN-[2-methyl-1-(4,4,4-trifluorobutylamino)propan-2-yl]methanesulfonamide
SMILESCC(C)(CNCCCC(F)(F)F)NS(C)(=O)=O
InChIInChI=1S/C9H19F3N2O2S/c1-8(2,14-17(3,15)16)7-13-6-4-5-9(10,11)12/h13-14H,4-7H2,1-3H3
InChIKeyQGLKNKUPCDBNAF-UHFFFAOYSA-N
XLogP1.25
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 51.25
H-Bond Donors ≤ 52
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-[2-methyl-1-(4,4,4-trifluorobutylamino)propan-2-yl]methanesulfonamide?
The IUPAC name of N-[2-methyl-1-(4,4,4-trifluorobutylamino)propan-2-yl]methanesulfonamide (CID 113326352) is N-[2-methyl-1-(4,4,4-trifluorobutylamino)propan-2-yl]methanesulfonamide.
What is the SMILES notation for N-[2-methyl-1-(4,4,4-trifluorobutylamino)propan-2-yl]methanesulfonamide?
The canonical SMILES for N-[2-methyl-1-(4,4,4-trifluorobutylamino)propan-2-yl]methanesulfonamide is CC(C)(CNCCCC(F)(F)F)NS(C)(=O)=O.
What is the InChIKey of N-[2-methyl-1-(4,4,4-trifluorobutylamino)propan-2-yl]methanesulfonamide?
The InChIKey is QGLKNKUPCDBNAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19F3N2O2S/c1-8(2,14-17(3,15)16)7-13-6-4-5-9(10,11)12/h13-14H,4-7H2,1-3H3.
What are the key properties of N-[2-methyl-1-(4,4,4-trifluorobutylamino)propan-2-yl]methanesulfonamide?
N-[2-methyl-1-(4,4,4-trifluorobutylamino)propan-2-yl]methanesulfonamide has a molecular weight of 276.32 g/mol, XLogP of 1.25, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-1-(4,4,4-trifluorobutylamino)propan-2-yl]methanesulfonamide is sourced from PubChem (CID 113326352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).