1,1,1-trifluoro-N-[5-methyl-6-(trifluoromethylsulfonylamino)hexyl]methanesulfonamide

C9H16F6N2O4S2 — CID 167003100

IUPAC1,1,1-trifluoro-N-[5-methyl-6-(trifluoromethylsulfonylamino)hexyl]methanesulfonamide
SMILESCC(CCCCNS(=O)(=O)C(F)(F)F)CNS(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H16F6N2O4S2/c1-7(6-17-23(20,21)9(13,14)15)4-2-3-5-16-22(18,19)8(10,11)12/h7,16-17H,2-6H2,1H3
InChIKeyGHRMVSGYYMIVSD-UHFFFAOYSA-N
MW394.36 g/mol
LogP1.67
Rot. Bonds9

About 1,1,1-trifluoro-N-[5-methyl-6-(trifluoromethylsulfonylamino)hexyl]methanesulfonamide

1,1,1-trifluoro-N-[5-methyl-6-(trifluoromethylsulfonylamino)hexyl]methanesulfonamide (PubChem CID 167003100) has the molecular formula C9H16F6N2O4S2 and a molecular weight of 394.36 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-[5-methyl-6-(trifluoromethylsulfonylamino)hexyl]methanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-[5-methyl-6-(trifluoromethylsulfonylamino)hexyl]methanesulfonamide
PubChem CID167003100
Molecular FormulaC9H16F6N2O4S2
Molecular Weight394.36 g/mol
Exact Mass394.05
IUPAC Name1,1,1-trifluoro-N-[5-methyl-6-(trifluoromethylsulfonylamino)hexyl]methanesulfonamide
SMILESCC(CCCCNS(=O)(=O)C(F)(F)F)CNS(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H16F6N2O4S2/c1-7(6-17-23(20,21)9(13,14)15)4-2-3-5-16-22(18,19)8(10,11)12/h7,16-17H,2-6H2,1H3
InChIKeyGHRMVSGYYMIVSD-UHFFFAOYSA-N
XLogP1.67
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.36
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 1,1,1-trifluoro-N-[5-methyl-6-(trifluoromethylsulfonylamino)hexyl]methanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-[5-methyl-6-(trifluoromethylsulfonylamino)hexyl]methanesulfonamide (CID 167003100) is 1,1,1-trifluoro-N-[5-methyl-6-(trifluoromethylsulfonylamino)hexyl]methanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N-[5-methyl-6-(trifluoromethylsulfonylamino)hexyl]methanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-[5-methyl-6-(trifluoromethylsulfonylamino)hexyl]methanesulfonamide is CC(CCCCNS(=O)(=O)C(F)(F)F)CNS(=O)(=O)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-N-[5-methyl-6-(trifluoromethylsulfonylamino)hexyl]methanesulfonamide?
The InChIKey is GHRMVSGYYMIVSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F6N2O4S2/c1-7(6-17-23(20,21)9(13,14)15)4-2-3-5-16-22(18,19)8(10,11)12/h7,16-17H,2-6H2,1H3.
What are the key properties of 1,1,1-trifluoro-N-[5-methyl-6-(trifluoromethylsulfonylamino)hexyl]methanesulfonamide?
1,1,1-trifluoro-N-[5-methyl-6-(trifluoromethylsulfonylamino)hexyl]methanesulfonamide has a molecular weight of 394.36 g/mol, XLogP of 1.67, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N-[5-methyl-6-(trifluoromethylsulfonylamino)hexyl]methanesulfonamide is sourced from PubChem (CID 167003100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).