1-[4-[(Z)-1,1,1-trifluorobut-2-en-2-yl]piperidin-1-yl]ethanone

C11H16F3NO — CID 126758347

IUPAC1-[4-[(Z)-1,1,1-trifluorobut-2-en-2-yl]piperidin-1-yl]ethanone
SMILESC/C=C(/C1CCN(C(C)=O)CC1)C(F)(F)F
InChIInChI=1S/C11H16F3NO/c1-3-10(11(12,13)14)9-4-6-15(7-5-9)8(2)16/h3,9H,4-7H2,1-2H3/b10-3-
InChIKeyIIUBAUPEBLYPQF-KMKOMSMNSA-N
MW235.25 g/mol
LogP2.75
Rot. Bonds1

About 1-[4-[(Z)-1,1,1-trifluorobut-2-en-2-yl]piperidin-1-yl]ethanone

1-[4-[(Z)-1,1,1-trifluorobut-2-en-2-yl]piperidin-1-yl]ethanone (PubChem CID 126758347) has the molecular formula C11H16F3NO and a molecular weight of 235.25 g/mol. Its IUPAC name is 1-[4-[(Z)-1,1,1-trifluorobut-2-en-2-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(Z)-1,1,1-trifluorobut-2-en-2-yl]piperidin-1-yl]ethanone
PubChem CID126758347
Molecular FormulaC11H16F3NO
Molecular Weight235.25 g/mol
Exact Mass235.12
IUPAC Name1-[4-[(Z)-1,1,1-trifluorobut-2-en-2-yl]piperidin-1-yl]ethanone
SMILESC/C=C(/C1CCN(C(C)=O)CC1)C(F)(F)F
InChIInChI=1S/C11H16F3NO/c1-3-10(11(12,13)14)9-4-6-15(7-5-9)8(2)16/h3,9H,4-7H2,1-2H3/b10-3-
InChIKeyIIUBAUPEBLYPQF-KMKOMSMNSA-N
XLogP2.75
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.25
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(Z)-1,1,1-trifluorobut-2-en-2-yl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[(Z)-1,1,1-trifluorobut-2-en-2-yl]piperidin-1-yl]ethanone (CID 126758347) is 1-[4-[(Z)-1,1,1-trifluorobut-2-en-2-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[(Z)-1,1,1-trifluorobut-2-en-2-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[(Z)-1,1,1-trifluorobut-2-en-2-yl]piperidin-1-yl]ethanone is C/C=C(/C1CCN(C(C)=O)CC1)C(F)(F)F.
What is the InChIKey of 1-[4-[(Z)-1,1,1-trifluorobut-2-en-2-yl]piperidin-1-yl]ethanone?
The InChIKey is IIUBAUPEBLYPQF-KMKOMSMNSA-N. The full InChI is InChI=1S/C11H16F3NO/c1-3-10(11(12,13)14)9-4-6-15(7-5-9)8(2)16/h3,9H,4-7H2,1-2H3/b10-3-.
What are the key properties of 1-[4-[(Z)-1,1,1-trifluorobut-2-en-2-yl]piperidin-1-yl]ethanone?
1-[4-[(Z)-1,1,1-trifluorobut-2-en-2-yl]piperidin-1-yl]ethanone has a molecular weight of 235.25 g/mol, XLogP of 2.75, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(Z)-1,1,1-trifluorobut-2-en-2-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 126758347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).