[(2,2,2-trifluoroacetyl)amino] cyclopropanecarboxylate

C6H6F3NO3 — CID 89372968

IUPAC[(2,2,2-trifluoroacetyl)amino] cyclopropanecarboxylate
SMILESO=C(ONC(=O)C(F)(F)F)C1CC1
InChIInChI=1S/C6H6F3NO3/c7-6(8,9)5(12)10-13-4(11)3-1-2-3/h3H,1-2H2,(H,10,12)
InChIKeyLKVWCTDGMIDWTA-UHFFFAOYSA-N
MW197.11 g/mol
LogP0.53
Rot. Bonds1

About [(2,2,2-trifluoroacetyl)amino] cyclopropanecarboxylate

[(2,2,2-trifluoroacetyl)amino] cyclopropanecarboxylate (PubChem CID 89372968) has the molecular formula C6H6F3NO3 and a molecular weight of 197.11 g/mol. Its IUPAC name is [(2,2,2-trifluoroacetyl)amino] cyclopropanecarboxylate.

Molecular Properties

Compound Name[(2,2,2-trifluoroacetyl)amino] cyclopropanecarboxylate
PubChem CID89372968
Molecular FormulaC6H6F3NO3
Molecular Weight197.11 g/mol
Exact Mass197.03
IUPAC Name[(2,2,2-trifluoroacetyl)amino] cyclopropanecarboxylate
SMILESO=C(ONC(=O)C(F)(F)F)C1CC1
InChIInChI=1S/C6H6F3NO3/c7-6(8,9)5(12)10-13-4(11)3-1-2-3/h3H,1-2H2,(H,10,12)
InChIKeyLKVWCTDGMIDWTA-UHFFFAOYSA-N
XLogP0.53
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.11
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(2,2,2-trifluoroacetyl)amino] cyclopropanecarboxylate 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 [(2,2,2-trifluoroacetyl)amino] cyclopropanecarboxylate?
The IUPAC name of [(2,2,2-trifluoroacetyl)amino] cyclopropanecarboxylate (CID 89372968) is [(2,2,2-trifluoroacetyl)amino] cyclopropanecarboxylate.
What is the SMILES notation for [(2,2,2-trifluoroacetyl)amino] cyclopropanecarboxylate?
The canonical SMILES for [(2,2,2-trifluoroacetyl)amino] cyclopropanecarboxylate is O=C(ONC(=O)C(F)(F)F)C1CC1.
What is the InChIKey of [(2,2,2-trifluoroacetyl)amino] cyclopropanecarboxylate?
The InChIKey is LKVWCTDGMIDWTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F3NO3/c7-6(8,9)5(12)10-13-4(11)3-1-2-3/h3H,1-2H2,(H,10,12).
What are the key properties of [(2,2,2-trifluoroacetyl)amino] cyclopropanecarboxylate?
[(2,2,2-trifluoroacetyl)amino] cyclopropanecarboxylate has a molecular weight of 197.11 g/mol, XLogP of 0.53, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2,2,2-trifluoroacetyl)amino] cyclopropanecarboxylate is sourced from PubChem (CID 89372968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).