[1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]methyl carbonochloridate

C8H9ClF3NO3 — CID 83671242

IUPAC[1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]methyl carbonochloridate
SMILESO=C(Cl)OCC1CCCN1C(=O)C(F)(F)F
InChIInChI=1S/C8H9ClF3NO3/c9-7(15)16-4-5-2-1-3-13(5)6(14)8(10,11)12/h5H,1-4H2
InChIKeyIUCBGGLHRYYLJJ-UHFFFAOYSA-N
MW259.61 g/mol
LogP1.92
Rot. Bonds2

About [1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]methyl carbonochloridate

[1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]methyl carbonochloridate (PubChem CID 83671242) has the molecular formula C8H9ClF3NO3 and a molecular weight of 259.61 g/mol. Its IUPAC name is [1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]methyl carbonochloridate.

Molecular Properties

Compound Name[1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]methyl carbonochloridate
PubChem CID83671242
Molecular FormulaC8H9ClF3NO3
Molecular Weight259.61 g/mol
Exact Mass259.02
IUPAC Name[1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]methyl carbonochloridate
SMILESO=C(Cl)OCC1CCCN1C(=O)C(F)(F)F
InChIInChI=1S/C8H9ClF3NO3/c9-7(15)16-4-5-2-1-3-13(5)6(14)8(10,11)12/h5H,1-4H2
InChIKeyIUCBGGLHRYYLJJ-UHFFFAOYSA-N
XLogP1.92
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.61
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]methyl carbonochloridate 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 [1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]methyl carbonochloridate?
The IUPAC name of [1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]methyl carbonochloridate (CID 83671242) is [1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]methyl carbonochloridate.
What is the SMILES notation for [1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]methyl carbonochloridate?
The canonical SMILES for [1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]methyl carbonochloridate is O=C(Cl)OCC1CCCN1C(=O)C(F)(F)F.
What is the InChIKey of [1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]methyl carbonochloridate?
The InChIKey is IUCBGGLHRYYLJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClF3NO3/c9-7(15)16-4-5-2-1-3-13(5)6(14)8(10,11)12/h5H,1-4H2.
What are the key properties of [1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]methyl carbonochloridate?
[1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]methyl carbonochloridate has a molecular weight of 259.61 g/mol, XLogP of 1.92, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]methyl carbonochloridate is sourced from PubChem (CID 83671242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).