3-but-3-yn-2-ylazetidine;2,2,2-trifluoroacetic acid

C9H12F3NO2 — CID 170912841

IUPAC3-but-3-yn-2-ylazetidine;2,2,2-trifluoroacetic acid
SMILESC#CC(C)C1CNC1.O=C(O)C(F)(F)F
InChIInChI=1S/C7H11N.C2HF3O2/c1-3-6(2)7-4-8-5-7;3-2(4,5)1(6)7/h1,6-8H,4-5H2,2H3;(H,6,7)
InChIKeyVEXDGYSTTHTMCX-UHFFFAOYSA-N
MW223.19 g/mol
LogP1.11
Rot. Bonds1

About 3-but-3-yn-2-ylazetidine;2,2,2-trifluoroacetic acid

3-but-3-yn-2-ylazetidine;2,2,2-trifluoroacetic acid (PubChem CID 170912841) has the molecular formula C9H12F3NO2 and a molecular weight of 223.19 g/mol. Its IUPAC name is 3-but-3-yn-2-ylazetidine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-but-3-yn-2-ylazetidine;2,2,2-trifluoroacetic acid
PubChem CID170912841
Molecular FormulaC9H12F3NO2
Molecular Weight223.19 g/mol
Exact Mass223.08
IUPAC Name3-but-3-yn-2-ylazetidine;2,2,2-trifluoroacetic acid
SMILESC#CC(C)C1CNC1.O=C(O)C(F)(F)F
InChIInChI=1S/C7H11N.C2HF3O2/c1-3-6(2)7-4-8-5-7;3-2(4,5)1(6)7/h1,6-8H,4-5H2,2H3;(H,6,7)
InChIKeyVEXDGYSTTHTMCX-UHFFFAOYSA-N
XLogP1.11
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.19
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(difluoromethyl)azetidine;2,2,2-trifluoroacetic acid
CID 155943912
pyrrolidine-3,4-diol;2,2,2-trifluoroacetic acid
CID 175175789
3-[1-(sulfamoylamino)propan-2-yl]azetidine;2,2,2-trifluoroacetic acid
CID 175727572
1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]prop-2-yn-1-one;2,2,2-trifluoroacetic acid
CID 126796324
3,6-diazabicyclo[3.1.1]heptane;2,2,2-trifluoroacetic acid
CID 175917461
methyl (2R)-2-(azetidin-3-yloxy)propanoate;2,2,2-trifluoroacetic acid
CID 66742601
6-oxa-3-azabicyclo[3.1.1]heptane;2,2,2-trifluoroacetic acid
CID 155294366
3-(difluoromethylsulfanyl)azetidine;2,2,2-trifluoroacetic acid
CID 146155586
CID 22140680
CID 22140680
piperazine;bis(2,2,2-trifluoroacetic acid)
CID 88726631
azetidin-3-yl-(4-methylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid
CID 121209532
(3R)-N-propan-2-ylpyrrolidin-3-amine;bis(2,2,2-trifluoroacetic acid)
CID 86642075

Frequently Asked Questions

What is the IUPAC name of 3-but-3-yn-2-ylazetidine;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-but-3-yn-2-ylazetidine;2,2,2-trifluoroacetic acid (CID 170912841) is 3-but-3-yn-2-ylazetidine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-but-3-yn-2-ylazetidine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-but-3-yn-2-ylazetidine;2,2,2-trifluoroacetic acid is C#CC(C)C1CNC1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-but-3-yn-2-ylazetidine;2,2,2-trifluoroacetic acid?
The InChIKey is VEXDGYSTTHTMCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N.C2HF3O2/c1-3-6(2)7-4-8-5-7;3-2(4,5)1(6)7/h1,6-8H,4-5H2,2H3;(H,6,7).
What are the key properties of 3-but-3-yn-2-ylazetidine;2,2,2-trifluoroacetic acid?
3-but-3-yn-2-ylazetidine;2,2,2-trifluoroacetic acid has a molecular weight of 223.19 g/mol, XLogP of 1.11, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-3-yn-2-ylazetidine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 170912841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).