2-[1-(2,2,2-trifluoroacetyl)piperidin-4-ylidene]acetic acid

C9H10F3NO3 — CID 87105161

IUPAC2-[1-(2,2,2-trifluoroacetyl)piperidin-4-ylidene]acetic acid
SMILESO=C(O)C=C1CCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C9H10F3NO3/c10-9(11,12)8(16)13-3-1-6(2-4-13)5-7(14)15/h5H,1-4H2,(H,14,15)
InChIKeyUPLFOCOBOHIBHS-UHFFFAOYSA-N
MW237.18 g/mol
LogP1.18
Rot. Bonds1

About 2-[1-(2,2,2-trifluoroacetyl)piperidin-4-ylidene]acetic acid

2-[1-(2,2,2-trifluoroacetyl)piperidin-4-ylidene]acetic acid (PubChem CID 87105161) has the molecular formula C9H10F3NO3 and a molecular weight of 237.18 g/mol. Its IUPAC name is 2-[1-(2,2,2-trifluoroacetyl)piperidin-4-ylidene]acetic acid.

Molecular Properties

Compound Name2-[1-(2,2,2-trifluoroacetyl)piperidin-4-ylidene]acetic acid
PubChem CID87105161
Molecular FormulaC9H10F3NO3
Molecular Weight237.18 g/mol
Exact Mass237.06
IUPAC Name2-[1-(2,2,2-trifluoroacetyl)piperidin-4-ylidene]acetic acid
SMILESO=C(O)C=C1CCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C9H10F3NO3/c10-9(11,12)8(16)13-3-1-6(2-4-13)5-7(14)15/h5H,1-4H2,(H,14,15)
InChIKeyUPLFOCOBOHIBHS-UHFFFAOYSA-N
XLogP1.18
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.18
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[1-(2,2,2-trifluoroacetyl)piperidin-4-ylidene]acetic acid?
The IUPAC name of 2-[1-(2,2,2-trifluoroacetyl)piperidin-4-ylidene]acetic acid (CID 87105161) is 2-[1-(2,2,2-trifluoroacetyl)piperidin-4-ylidene]acetic acid.
What is the SMILES notation for 2-[1-(2,2,2-trifluoroacetyl)piperidin-4-ylidene]acetic acid?
The canonical SMILES for 2-[1-(2,2,2-trifluoroacetyl)piperidin-4-ylidene]acetic acid is O=C(O)C=C1CCN(C(=O)C(F)(F)F)CC1.
What is the InChIKey of 2-[1-(2,2,2-trifluoroacetyl)piperidin-4-ylidene]acetic acid?
The InChIKey is UPLFOCOBOHIBHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3NO3/c10-9(11,12)8(16)13-3-1-6(2-4-13)5-7(14)15/h5H,1-4H2,(H,14,15).
What are the key properties of 2-[1-(2,2,2-trifluoroacetyl)piperidin-4-ylidene]acetic acid?
2-[1-(2,2,2-trifluoroacetyl)piperidin-4-ylidene]acetic acid has a molecular weight of 237.18 g/mol, XLogP of 1.18, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,2,2-trifluoroacetyl)piperidin-4-ylidene]acetic acid is sourced from PubChem (CID 87105161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).