2-piperidin-3-ylideneacetic acid;2,2,2-trifluoroacetic acid

C9H12F3NO4 — CID 66682743

IUPAC2-piperidin-3-ylideneacetic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)C=C1CCCNC1
InChIInChI=1S/C7H11NO2.C2HF3O2/c9-7(10)4-6-2-1-3-8-5-6;3-2(4,5)1(6)7/h4,8H,1-3,5H2,(H,9,10);(H,6,7)
InChIKeyVADWAGZQYHIIOS-UHFFFAOYSA-N
MW255.19 g/mol
LogP1.01
Rot. Bonds1

About 2-piperidin-3-ylideneacetic acid;2,2,2-trifluoroacetic acid

2-piperidin-3-ylideneacetic acid;2,2,2-trifluoroacetic acid (PubChem CID 66682743) has the molecular formula C9H12F3NO4 and a molecular weight of 255.19 g/mol. Its IUPAC name is 2-piperidin-3-ylideneacetic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-piperidin-3-ylideneacetic acid;2,2,2-trifluoroacetic acid
PubChem CID66682743
Molecular FormulaC9H12F3NO4
Molecular Weight255.19 g/mol
Exact Mass255.07
IUPAC Name2-piperidin-3-ylideneacetic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)C=C1CCCNC1
InChIInChI=1S/C7H11NO2.C2HF3O2/c9-7(10)4-6-2-1-3-8-5-6;3-2(4,5)1(6)7/h4,8H,1-3,5H2,(H,9,10);(H,6,7)
InChIKeyVADWAGZQYHIIOS-UHFFFAOYSA-N
XLogP1.01
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.19
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-piperidin-3-ylideneacetic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-piperidin-3-ylideneacetic acid;2,2,2-trifluoroacetic acid (CID 66682743) is 2-piperidin-3-ylideneacetic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-piperidin-3-ylideneacetic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-piperidin-3-ylideneacetic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)C=C1CCCNC1.
What is the InChIKey of 2-piperidin-3-ylideneacetic acid;2,2,2-trifluoroacetic acid?
The InChIKey is VADWAGZQYHIIOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO2.C2HF3O2/c9-7(10)4-6-2-1-3-8-5-6;3-2(4,5)1(6)7/h4,8H,1-3,5H2,(H,9,10);(H,6,7).
What are the key properties of 2-piperidin-3-ylideneacetic acid;2,2,2-trifluoroacetic acid?
2-piperidin-3-ylideneacetic acid;2,2,2-trifluoroacetic acid has a molecular weight of 255.19 g/mol, XLogP of 1.01, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperidin-3-ylideneacetic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66682743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).