3-ethynylazetidine-3-carboxylic acid;2,2,2-trifluoroacetic acid

C8H8F3NO4 — CID 167727306

IUPAC3-ethynylazetidine-3-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESC#CC1(C(=O)O)CNC1.O=C(O)C(F)(F)F
InChIInChI=1S/C6H7NO2.C2HF3O2/c1-2-6(5(8)9)3-7-4-6;3-2(4,5)1(6)7/h1,7H,3-4H2,(H,8,9);(H,6,7)
InChIKeyKQYYMRVEGUVEMN-UHFFFAOYSA-N
MW239.15 g/mol
LogP-0.07
Rot. Bonds1

About 3-ethynylazetidine-3-carboxylic acid;2,2,2-trifluoroacetic acid

3-ethynylazetidine-3-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 167727306) has the molecular formula C8H8F3NO4 and a molecular weight of 239.15 g/mol. Its IUPAC name is 3-ethynylazetidine-3-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-ethynylazetidine-3-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID167727306
Molecular FormulaC8H8F3NO4
Molecular Weight239.15 g/mol
Exact Mass239.04
IUPAC Name3-ethynylazetidine-3-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESC#CC1(C(=O)O)CNC1.O=C(O)C(F)(F)F
InChIInChI=1S/C6H7NO2.C2HF3O2/c1-2-6(5(8)9)3-7-4-6;3-2(4,5)1(6)7/h1,7H,3-4H2,(H,8,9);(H,6,7)
InChIKeyKQYYMRVEGUVEMN-UHFFFAOYSA-N
XLogP-0.07
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.15
LogP ≤ 5-0.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethynylazetidine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-ethynylazetidine-3-carboxylic acid;2,2,2-trifluoroacetic acid (CID 167727306) is 3-ethynylazetidine-3-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-ethynylazetidine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-ethynylazetidine-3-carboxylic acid;2,2,2-trifluoroacetic acid is C#CC1(C(=O)O)CNC1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-ethynylazetidine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is KQYYMRVEGUVEMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO2.C2HF3O2/c1-2-6(5(8)9)3-7-4-6;3-2(4,5)1(6)7/h1,7H,3-4H2,(H,8,9);(H,6,7).
What are the key properties of 3-ethynylazetidine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
3-ethynylazetidine-3-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 239.15 g/mol, XLogP of -0.07, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynylazetidine-3-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167727306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).