[(2E)-2-fluoro-1-hydroxy-2-piperidin-3-ylideneethyl] 2,2,2-trifluoroacetate

C9H11F4NO3 — CID 140538005

IUPAC[(2E)-2-fluoro-1-hydroxy-2-piperidin-3-ylideneethyl] 2,2,2-trifluoroacetate
SMILESO=C(OC(O)/C(F)=C1/CCCNC1)C(F)(F)F
InChIInChI=1S/C9H11F4NO3/c10-6(5-2-1-3-14-4-5)7(15)17-8(16)9(11,12)13/h7,14-15H,1-4H2/b6-5+
InChIKeyDKBDKHXLZWPWQA-AATRIKPKSA-N
MW257.18 g/mol
LogP1.02
Rot. Bonds2

About [(2E)-2-fluoro-1-hydroxy-2-piperidin-3-ylideneethyl] 2,2,2-trifluoroacetate

[(2E)-2-fluoro-1-hydroxy-2-piperidin-3-ylideneethyl] 2,2,2-trifluoroacetate (PubChem CID 140538005) has the molecular formula C9H11F4NO3 and a molecular weight of 257.18 g/mol. Its IUPAC name is [(2E)-2-fluoro-1-hydroxy-2-piperidin-3-ylideneethyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(2E)-2-fluoro-1-hydroxy-2-piperidin-3-ylideneethyl] 2,2,2-trifluoroacetate
PubChem CID140538005
Molecular FormulaC9H11F4NO3
Molecular Weight257.18 g/mol
Exact Mass257.07
IUPAC Name[(2E)-2-fluoro-1-hydroxy-2-piperidin-3-ylideneethyl] 2,2,2-trifluoroacetate
SMILESO=C(OC(O)/C(F)=C1/CCCNC1)C(F)(F)F
InChIInChI=1S/C9H11F4NO3/c10-6(5-2-1-3-14-4-5)7(15)17-8(16)9(11,12)13/h7,14-15H,1-4H2/b6-5+
InChIKeyDKBDKHXLZWPWQA-AATRIKPKSA-N
XLogP1.02
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.18
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2E)-2-fluoro-1-hydroxy-2-piperidin-3-ylideneethyl] 2,2,2-trifluoroacetate?
The IUPAC name of [(2E)-2-fluoro-1-hydroxy-2-piperidin-3-ylideneethyl] 2,2,2-trifluoroacetate (CID 140538005) is [(2E)-2-fluoro-1-hydroxy-2-piperidin-3-ylideneethyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(2E)-2-fluoro-1-hydroxy-2-piperidin-3-ylideneethyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(2E)-2-fluoro-1-hydroxy-2-piperidin-3-ylideneethyl] 2,2,2-trifluoroacetate is O=C(OC(O)/C(F)=C1/CCCNC1)C(F)(F)F.
What is the InChIKey of [(2E)-2-fluoro-1-hydroxy-2-piperidin-3-ylideneethyl] 2,2,2-trifluoroacetate?
The InChIKey is DKBDKHXLZWPWQA-AATRIKPKSA-N. The full InChI is InChI=1S/C9H11F4NO3/c10-6(5-2-1-3-14-4-5)7(15)17-8(16)9(11,12)13/h7,14-15H,1-4H2/b6-5+.
What are the key properties of [(2E)-2-fluoro-1-hydroxy-2-piperidin-3-ylideneethyl] 2,2,2-trifluoroacetate?
[(2E)-2-fluoro-1-hydroxy-2-piperidin-3-ylideneethyl] 2,2,2-trifluoroacetate has a molecular weight of 257.18 g/mol, XLogP of 1.02, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-2-fluoro-1-hydroxy-2-piperidin-3-ylideneethyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 140538005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).