3-[(2,2,2-trifluoroacetyl)amino]propyl methanesulfonate

C6H10F3NO4S — CID 86585100

IUPAC3-[(2,2,2-trifluoroacetyl)amino]propyl methanesulfonate
SMILESCS(=O)(=O)OCCCNC(=O)C(F)(F)F
InChIInChI=1S/C6H10F3NO4S/c1-15(12,13)14-4-2-3-10-5(11)6(7,8)9/h2-4H2,1H3,(H,10,11)
InChIKeyFRBAUYAAVNEGFE-UHFFFAOYSA-N
MW249.21 g/mol
LogP0.03
Rot. Bonds5

About 3-[(2,2,2-trifluoroacetyl)amino]propyl methanesulfonate

3-[(2,2,2-trifluoroacetyl)amino]propyl methanesulfonate (PubChem CID 86585100) has the molecular formula C6H10F3NO4S and a molecular weight of 249.21 g/mol. Its IUPAC name is 3-[(2,2,2-trifluoroacetyl)amino]propyl methanesulfonate.

Molecular Properties

Compound Name3-[(2,2,2-trifluoroacetyl)amino]propyl methanesulfonate
PubChem CID86585100
Molecular FormulaC6H10F3NO4S
Molecular Weight249.21 g/mol
Exact Mass249.03
IUPAC Name3-[(2,2,2-trifluoroacetyl)amino]propyl methanesulfonate
SMILESCS(=O)(=O)OCCCNC(=O)C(F)(F)F
InChIInChI=1S/C6H10F3NO4S/c1-15(12,13)14-4-2-3-10-5(11)6(7,8)9/h2-4H2,1H3,(H,10,11)
InChIKeyFRBAUYAAVNEGFE-UHFFFAOYSA-N
XLogP0.03
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.21
LogP ≤ 50.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 3-[(2,2,2-trifluoroacetyl)amino]propyl methanesulfonate 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 3-[(2,2,2-trifluoroacetyl)amino]propyl methanesulfonate?
The IUPAC name of 3-[(2,2,2-trifluoroacetyl)amino]propyl methanesulfonate (CID 86585100) is 3-[(2,2,2-trifluoroacetyl)amino]propyl methanesulfonate.
What is the SMILES notation for 3-[(2,2,2-trifluoroacetyl)amino]propyl methanesulfonate?
The canonical SMILES for 3-[(2,2,2-trifluoroacetyl)amino]propyl methanesulfonate is CS(=O)(=O)OCCCNC(=O)C(F)(F)F.
What is the InChIKey of 3-[(2,2,2-trifluoroacetyl)amino]propyl methanesulfonate?
The InChIKey is FRBAUYAAVNEGFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10F3NO4S/c1-15(12,13)14-4-2-3-10-5(11)6(7,8)9/h2-4H2,1H3,(H,10,11).
What are the key properties of 3-[(2,2,2-trifluoroacetyl)amino]propyl methanesulfonate?
3-[(2,2,2-trifluoroacetyl)amino]propyl methanesulfonate has a molecular weight of 249.21 g/mol, XLogP of 0.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,2,2-trifluoroacetyl)amino]propyl methanesulfonate is sourced from PubChem (CID 86585100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).