1,1,1-trifluoro-N-[3-(methylamino)propyl]methanesulfonamide

C5H11F3N2O2S — CID 43606008

IUPAC1,1,1-trifluoro-N-[3-(methylamino)propyl]methanesulfonamide
SMILESCNCCCNS(=O)(=O)C(F)(F)F
InChIInChI=1S/C5H11F3N2O2S/c1-9-3-2-4-10-13(11,12)5(6,7)8/h9-10H,2-4H2,1H3
InChIKeyORCAHJHTBHSKGN-UHFFFAOYSA-N
MW220.22 g/mol
LogP0.04
Rot. Bonds5

About 1,1,1-trifluoro-N-[3-(methylamino)propyl]methanesulfonamide

1,1,1-trifluoro-N-[3-(methylamino)propyl]methanesulfonamide (PubChem CID 43606008) has the molecular formula C5H11F3N2O2S and a molecular weight of 220.22 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-[3-(methylamino)propyl]methanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-[3-(methylamino)propyl]methanesulfonamide
PubChem CID43606008
Molecular FormulaC5H11F3N2O2S
Molecular Weight220.22 g/mol
Exact Mass220.05
IUPAC Name1,1,1-trifluoro-N-[3-(methylamino)propyl]methanesulfonamide
SMILESCNCCCNS(=O)(=O)C(F)(F)F
InChIInChI=1S/C5H11F3N2O2S/c1-9-3-2-4-10-13(11,12)5(6,7)8/h9-10H,2-4H2,1H3
InChIKeyORCAHJHTBHSKGN-UHFFFAOYSA-N
XLogP0.04
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 50.04
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 1,1,1-trifluoro-N-[3-(methylamino)propyl]methanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-[3-(methylamino)propyl]methanesulfonamide (CID 43606008) is 1,1,1-trifluoro-N-[3-(methylamino)propyl]methanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N-[3-(methylamino)propyl]methanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-[3-(methylamino)propyl]methanesulfonamide is CNCCCNS(=O)(=O)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-N-[3-(methylamino)propyl]methanesulfonamide?
The InChIKey is ORCAHJHTBHSKGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11F3N2O2S/c1-9-3-2-4-10-13(11,12)5(6,7)8/h9-10H,2-4H2,1H3.
What are the key properties of 1,1,1-trifluoro-N-[3-(methylamino)propyl]methanesulfonamide?
1,1,1-trifluoro-N-[3-(methylamino)propyl]methanesulfonamide has a molecular weight of 220.22 g/mol, XLogP of 0.04, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N-[3-(methylamino)propyl]methanesulfonamide is sourced from PubChem (CID 43606008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).