3-ethynyl-3-phenylazetidine;2,2,2-trifluoroacetic acid

C13H12F3NO2 — CID 170918437

IUPAC3-ethynyl-3-phenylazetidine;2,2,2-trifluoroacetic acid
SMILESC#CC1(c2ccccc2)CNC1.O=C(O)C(F)(F)F
InChIInChI=1S/C11H11N.C2HF3O2/c1-2-11(8-12-9-11)10-6-4-3-5-7-10;3-2(4,5)1(6)7/h1,3-7,12H,8-9H2;(H,6,7)
InChIKeyPPGSTIPACWQKRA-UHFFFAOYSA-N
MW271.24 g/mol
LogP1.79
Rot. Bonds1

About 3-ethynyl-3-phenylazetidine;2,2,2-trifluoroacetic acid

3-ethynyl-3-phenylazetidine;2,2,2-trifluoroacetic acid (PubChem CID 170918437) has the molecular formula C13H12F3NO2 and a molecular weight of 271.24 g/mol. Its IUPAC name is 3-ethynyl-3-phenylazetidine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-ethynyl-3-phenylazetidine;2,2,2-trifluoroacetic acid
PubChem CID170918437
Molecular FormulaC13H12F3NO2
Molecular Weight271.24 g/mol
Exact Mass271.08
IUPAC Name3-ethynyl-3-phenylazetidine;2,2,2-trifluoroacetic acid
SMILESC#CC1(c2ccccc2)CNC1.O=C(O)C(F)(F)F
InChIInChI=1S/C11H11N.C2HF3O2/c1-2-11(8-12-9-11)10-6-4-3-5-7-10;3-2(4,5)1(6)7/h1,3-7,12H,8-9H2;(H,6,7)
InChIKeyPPGSTIPACWQKRA-UHFFFAOYSA-N
XLogP1.79
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.24
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-ethynyl-3-phenylazetidine;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-ethynyl-3-phenylazetidine;2,2,2-trifluoroacetic acid (CID 170918437) is 3-ethynyl-3-phenylazetidine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-ethynyl-3-phenylazetidine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-ethynyl-3-phenylazetidine;2,2,2-trifluoroacetic acid is C#CC1(c2ccccc2)CNC1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-ethynyl-3-phenylazetidine;2,2,2-trifluoroacetic acid?
The InChIKey is PPGSTIPACWQKRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N.C2HF3O2/c1-2-11(8-12-9-11)10-6-4-3-5-7-10;3-2(4,5)1(6)7/h1,3-7,12H,8-9H2;(H,6,7).
What are the key properties of 3-ethynyl-3-phenylazetidine;2,2,2-trifluoroacetic acid?
3-ethynyl-3-phenylazetidine;2,2,2-trifluoroacetic acid has a molecular weight of 271.24 g/mol, XLogP of 1.79, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynyl-3-phenylazetidine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 170918437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).