1-phenyl-3-piperidin-4-ylpropan-1-one;2,2,2-trifluoroacetic acid

C16H20F3NO3 — CID 22458282

IUPAC1-phenyl-3-piperidin-4-ylpropan-1-one;2,2,2-trifluoroacetic acid
SMILESO=C(CCC1CCNCC1)c1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H19NO.C2HF3O2/c16-14(13-4-2-1-3-5-13)7-6-12-8-10-15-11-9-12;3-2(4,5)1(6)7/h1-5,12,15H,6-11H2;(H,6,7)
InChIKeySVGMSOJWZQIXBA-UHFFFAOYSA-N
MW331.33 g/mol
LogP3.28
Rot. Bonds4

About 1-phenyl-3-piperidin-4-ylpropan-1-one;2,2,2-trifluoroacetic acid

1-phenyl-3-piperidin-4-ylpropan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 22458282) has the molecular formula C16H20F3NO3 and a molecular weight of 331.33 g/mol. Its IUPAC name is 1-phenyl-3-piperidin-4-ylpropan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-phenyl-3-piperidin-4-ylpropan-1-one;2,2,2-trifluoroacetic acid
PubChem CID22458282
Molecular FormulaC16H20F3NO3
Molecular Weight331.33 g/mol
Exact Mass331.14
IUPAC Name1-phenyl-3-piperidin-4-ylpropan-1-one;2,2,2-trifluoroacetic acid
SMILESO=C(CCC1CCNCC1)c1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H19NO.C2HF3O2/c16-14(13-4-2-1-3-5-13)7-6-12-8-10-15-11-9-12;3-2(4,5)1(6)7/h1-5,12,15H,6-11H2;(H,6,7)
InChIKeySVGMSOJWZQIXBA-UHFFFAOYSA-N
XLogP3.28
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-piperidin-4-ylpropan-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-phenyl-3-piperidin-4-ylpropan-1-one;2,2,2-trifluoroacetic acid (CID 22458282) is 1-phenyl-3-piperidin-4-ylpropan-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-phenyl-3-piperidin-4-ylpropan-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-phenyl-3-piperidin-4-ylpropan-1-one;2,2,2-trifluoroacetic acid is O=C(CCC1CCNCC1)c1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-phenyl-3-piperidin-4-ylpropan-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is SVGMSOJWZQIXBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO.C2HF3O2/c16-14(13-4-2-1-3-5-13)7-6-12-8-10-15-11-9-12;3-2(4,5)1(6)7/h1-5,12,15H,6-11H2;(H,6,7).
What are the key properties of 1-phenyl-3-piperidin-4-ylpropan-1-one;2,2,2-trifluoroacetic acid?
1-phenyl-3-piperidin-4-ylpropan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 331.33 g/mol, XLogP of 3.28, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-piperidin-4-ylpropan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22458282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).