1-[(2S)-2-ethenylpiperidin-1-yl]-3,3,3-trifluoropropan-1-one

C10H14F3NO — CID 129348939

IUPAC1-[(2S)-2-ethenylpiperidin-1-yl]-3,3,3-trifluoropropan-1-one
SMILESC=C[C@@H]1CCCCN1C(=O)CC(F)(F)F
InChIInChI=1S/C10H14F3NO/c1-2-8-5-3-4-6-14(8)9(15)7-10(11,12)13/h2,8H,1,3-7H2/t8-/m1/s1
InChIKeyOHIIPRBBNNETDG-MRVPVSSYSA-N
MW221.22 g/mol
LogP2.51
Rot. Bonds2

About 1-[(2S)-2-ethenylpiperidin-1-yl]-3,3,3-trifluoropropan-1-one

1-[(2S)-2-ethenylpiperidin-1-yl]-3,3,3-trifluoropropan-1-one (PubChem CID 129348939) has the molecular formula C10H14F3NO and a molecular weight of 221.22 g/mol. Its IUPAC name is 1-[(2S)-2-ethenylpiperidin-1-yl]-3,3,3-trifluoropropan-1-one.

Molecular Properties

Compound Name1-[(2S)-2-ethenylpiperidin-1-yl]-3,3,3-trifluoropropan-1-one
PubChem CID129348939
Molecular FormulaC10H14F3NO
Molecular Weight221.22 g/mol
Exact Mass221.10
IUPAC Name1-[(2S)-2-ethenylpiperidin-1-yl]-3,3,3-trifluoropropan-1-one
SMILESC=C[C@@H]1CCCCN1C(=O)CC(F)(F)F
InChIInChI=1S/C10H14F3NO/c1-2-8-5-3-4-6-14(8)9(15)7-10(11,12)13/h2,8H,1,3-7H2/t8-/m1/s1
InChIKeyOHIIPRBBNNETDG-MRVPVSSYSA-N
XLogP2.51
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.22
LogP ≤ 52.51
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-[(2S)-2-ethenylpiperidin-1-yl]-3,3,3-trifluoropropan-1-one?
The IUPAC name of 1-[(2S)-2-ethenylpiperidin-1-yl]-3,3,3-trifluoropropan-1-one (CID 129348939) is 1-[(2S)-2-ethenylpiperidin-1-yl]-3,3,3-trifluoropropan-1-one.
What is the SMILES notation for 1-[(2S)-2-ethenylpiperidin-1-yl]-3,3,3-trifluoropropan-1-one?
The canonical SMILES for 1-[(2S)-2-ethenylpiperidin-1-yl]-3,3,3-trifluoropropan-1-one is C=C[C@@H]1CCCCN1C(=O)CC(F)(F)F.
What is the InChIKey of 1-[(2S)-2-ethenylpiperidin-1-yl]-3,3,3-trifluoropropan-1-one?
The InChIKey is OHIIPRBBNNETDG-MRVPVSSYSA-N. The full InChI is InChI=1S/C10H14F3NO/c1-2-8-5-3-4-6-14(8)9(15)7-10(11,12)13/h2,8H,1,3-7H2/t8-/m1/s1.
What are the key properties of 1-[(2S)-2-ethenylpiperidin-1-yl]-3,3,3-trifluoropropan-1-one?
1-[(2S)-2-ethenylpiperidin-1-yl]-3,3,3-trifluoropropan-1-one has a molecular weight of 221.22 g/mol, XLogP of 2.51, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-ethenylpiperidin-1-yl]-3,3,3-trifluoropropan-1-one is sourced from PubChem (CID 129348939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).