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

C14H14F3NO3 — CID 155943549

IUPAC3-ethynyl-3-phenylmorpholine;2,2,2-trifluoroacetic acid
SMILESC#CC1(c2ccccc2)COCCN1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H13NO.C2HF3O2/c1-2-12(10-14-9-8-13-12)11-6-4-3-5-7-11;3-2(4,5)1(6)7/h1,3-7,13H,8-10H2;(H,6,7)
InChIKeyQAMNYQFYGBMZLG-UHFFFAOYSA-N
MW301.26 g/mol
LogP1.77
Rot. Bonds1

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

3-ethynyl-3-phenylmorpholine;2,2,2-trifluoroacetic acid (PubChem CID 155943549) has the molecular formula C14H14F3NO3 and a molecular weight of 301.26 g/mol. Its IUPAC name is 3-ethynyl-3-phenylmorpholine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-ethynyl-3-phenylmorpholine;2,2,2-trifluoroacetic acid
PubChem CID155943549
Molecular FormulaC14H14F3NO3
Molecular Weight301.26 g/mol
Exact Mass301.09
IUPAC Name3-ethynyl-3-phenylmorpholine;2,2,2-trifluoroacetic acid
SMILESC#CC1(c2ccccc2)COCCN1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H13NO.C2HF3O2/c1-2-12(10-14-9-8-13-12)11-6-4-3-5-7-11;3-2(4,5)1(6)7/h1,3-7,13H,8-10H2;(H,6,7)
InChIKeyQAMNYQFYGBMZLG-UHFFFAOYSA-N
XLogP1.77
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.26
LogP ≤ 51.77
H-Bond Donors ≤ 52
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-ethynyl-3-phenylmorpholine;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-ethynyl-3-phenylmorpholine;2,2,2-trifluoroacetic acid (CID 155943549) is 3-ethynyl-3-phenylmorpholine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-ethynyl-3-phenylmorpholine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-ethynyl-3-phenylmorpholine;2,2,2-trifluoroacetic acid is C#CC1(c2ccccc2)COCCN1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-ethynyl-3-phenylmorpholine;2,2,2-trifluoroacetic acid?
The InChIKey is QAMNYQFYGBMZLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO.C2HF3O2/c1-2-12(10-14-9-8-13-12)11-6-4-3-5-7-11;3-2(4,5)1(6)7/h1,3-7,13H,8-10H2;(H,6,7).
What are the key properties of 3-ethynyl-3-phenylmorpholine;2,2,2-trifluoroacetic acid?
3-ethynyl-3-phenylmorpholine;2,2,2-trifluoroacetic acid has a molecular weight of 301.26 g/mol, XLogP of 1.77, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynyl-3-phenylmorpholine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155943549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).