piperidin-3-yl acetate;2,2,2-trifluoroacetic acid

C9H14F3NO4 — CID 174531882

IUPACpiperidin-3-yl acetate;2,2,2-trifluoroacetic acid
SMILESCC(=O)OC1CCCNC1.O=C(O)C(F)(F)F
InChIInChI=1S/C7H13NO2.C2HF3O2/c1-6(9)10-7-3-2-4-8-5-7;3-2(4,5)1(6)7/h7-8H,2-5H2,1H3;(H,6,7)
InChIKeySBERMXALEWPMDF-UHFFFAOYSA-N
MW257.21 g/mol
LogP0.93
Rot. Bonds1

About piperidin-3-yl acetate;2,2,2-trifluoroacetic acid

piperidin-3-yl acetate;2,2,2-trifluoroacetic acid (PubChem CID 174531882) has the molecular formula C9H14F3NO4 and a molecular weight of 257.21 g/mol. Its IUPAC name is piperidin-3-yl acetate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namepiperidin-3-yl acetate;2,2,2-trifluoroacetic acid
PubChem CID174531882
Molecular FormulaC9H14F3NO4
Molecular Weight257.21 g/mol
Exact Mass257.09
IUPAC Namepiperidin-3-yl acetate;2,2,2-trifluoroacetic acid
SMILESCC(=O)OC1CCCNC1.O=C(O)C(F)(F)F
InChIInChI=1S/C7H13NO2.C2HF3O2/c1-6(9)10-7-3-2-4-8-5-7;3-2(4,5)1(6)7/h7-8H,2-5H2,1H3;(H,6,7)
InChIKeySBERMXALEWPMDF-UHFFFAOYSA-N
XLogP0.93
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.21
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of piperidin-3-yl acetate;2,2,2-trifluoroacetic acid?
The IUPAC name of piperidin-3-yl acetate;2,2,2-trifluoroacetic acid (CID 174531882) is piperidin-3-yl acetate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for piperidin-3-yl acetate;2,2,2-trifluoroacetic acid?
The canonical SMILES for piperidin-3-yl acetate;2,2,2-trifluoroacetic acid is CC(=O)OC1CCCNC1.O=C(O)C(F)(F)F.
What is the InChIKey of piperidin-3-yl acetate;2,2,2-trifluoroacetic acid?
The InChIKey is SBERMXALEWPMDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO2.C2HF3O2/c1-6(9)10-7-3-2-4-8-5-7;3-2(4,5)1(6)7/h7-8H,2-5H2,1H3;(H,6,7).
What are the key properties of piperidin-3-yl acetate;2,2,2-trifluoroacetic acid?
piperidin-3-yl acetate;2,2,2-trifluoroacetic acid has a molecular weight of 257.21 g/mol, XLogP of 0.93, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for piperidin-3-yl acetate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 174531882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).