2,2,2-trifluoro-1-[(3S,4S)-4-(hydroxymethyl)-3-phenylpiperidin-1-yl]ethanone

C14H16F3NO2 — CID 59178499

IUPAC2,2,2-trifluoro-1-[(3S,4S)-4-(hydroxymethyl)-3-phenylpiperidin-1-yl]ethanone
SMILESO=C(N1CC[C@H](CO)[C@@H](c2ccccc2)C1)C(F)(F)F
InChIInChI=1S/C14H16F3NO2/c15-14(16,17)13(20)18-7-6-11(9-19)12(8-18)10-4-2-1-3-5-10/h1-5,11-12,19H,6-9H2/t11-,12-/m1/s1
InChIKeyJHFKZHCTBSPKIG-VXGBXAGGSA-N
MW287.28 g/mol
LogP2.17
Rot. Bonds2

About 2,2,2-trifluoro-1-[(3S,4S)-4-(hydroxymethyl)-3-phenylpiperidin-1-yl]ethanone

2,2,2-trifluoro-1-[(3S,4S)-4-(hydroxymethyl)-3-phenylpiperidin-1-yl]ethanone (PubChem CID 59178499) has the molecular formula C14H16F3NO2 and a molecular weight of 287.28 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[(3S,4S)-4-(hydroxymethyl)-3-phenylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[(3S,4S)-4-(hydroxymethyl)-3-phenylpiperidin-1-yl]ethanone
PubChem CID59178499
Molecular FormulaC14H16F3NO2
Molecular Weight287.28 g/mol
Exact Mass287.11
IUPAC Name2,2,2-trifluoro-1-[(3S,4S)-4-(hydroxymethyl)-3-phenylpiperidin-1-yl]ethanone
SMILESO=C(N1CC[C@H](CO)[C@@H](c2ccccc2)C1)C(F)(F)F
InChIInChI=1S/C14H16F3NO2/c15-14(16,17)13(20)18-7-6-11(9-19)12(8-18)10-4-2-1-3-5-10/h1-5,11-12,19H,6-9H2/t11-,12-/m1/s1
InChIKeyJHFKZHCTBSPKIG-VXGBXAGGSA-N
XLogP2.17
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2,2,2-trifluoro-1-[(3S,4S)-4-(hydroxymethyl)-3-phenylpiperidin-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[(3S,4S)-4-(hydroxymethyl)-3-phenylpiperidin-1-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[(3S,4S)-4-(hydroxymethyl)-3-phenylpiperidin-1-yl]ethanone (CID 59178499) is 2,2,2-trifluoro-1-[(3S,4S)-4-(hydroxymethyl)-3-phenylpiperidin-1-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[(3S,4S)-4-(hydroxymethyl)-3-phenylpiperidin-1-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[(3S,4S)-4-(hydroxymethyl)-3-phenylpiperidin-1-yl]ethanone is O=C(N1CC[C@H](CO)[C@@H](c2ccccc2)C1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-[(3S,4S)-4-(hydroxymethyl)-3-phenylpiperidin-1-yl]ethanone?
The InChIKey is JHFKZHCTBSPKIG-VXGBXAGGSA-N. The full InChI is InChI=1S/C14H16F3NO2/c15-14(16,17)13(20)18-7-6-11(9-19)12(8-18)10-4-2-1-3-5-10/h1-5,11-12,19H,6-9H2/t11-,12-/m1/s1.
What are the key properties of 2,2,2-trifluoro-1-[(3S,4S)-4-(hydroxymethyl)-3-phenylpiperidin-1-yl]ethanone?
2,2,2-trifluoro-1-[(3S,4S)-4-(hydroxymethyl)-3-phenylpiperidin-1-yl]ethanone has a molecular weight of 287.28 g/mol, XLogP of 2.17, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[(3S,4S)-4-(hydroxymethyl)-3-phenylpiperidin-1-yl]ethanone is sourced from PubChem (CID 59178499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).