1-[2-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]prop-2-en-1-one

C10H14F3NO2 — CID 139015346

IUPAC1-[2-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCCC1C(O)C(F)(F)F
InChIInChI=1S/C10H14F3NO2/c1-2-8(15)14-6-4-3-5-7(14)9(16)10(11,12)13/h2,7,9,16H,1,3-6H2
InChIKeyRRPNQLHZMXZSLS-UHFFFAOYSA-N
MW237.22 g/mol
LogP1.48
Rot. Bonds2

About 1-[2-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]prop-2-en-1-one

1-[2-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]prop-2-en-1-one (PubChem CID 139015346) has the molecular formula C10H14F3NO2 and a molecular weight of 237.22 g/mol. Its IUPAC name is 1-[2-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[2-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]prop-2-en-1-one
PubChem CID139015346
Molecular FormulaC10H14F3NO2
Molecular Weight237.22 g/mol
Exact Mass237.10
IUPAC Name1-[2-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCCC1C(O)C(F)(F)F
InChIInChI=1S/C10H14F3NO2/c1-2-8(15)14-6-4-3-5-7(14)9(16)10(11,12)13/h2,7,9,16H,1,3-6H2
InChIKeyRRPNQLHZMXZSLS-UHFFFAOYSA-N
XLogP1.48
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.22
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[2-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]prop-2-en-1-one 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 1-[2-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[2-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]prop-2-en-1-one (CID 139015346) is 1-[2-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[2-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[2-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCCCC1C(O)C(F)(F)F.
What is the InChIKey of 1-[2-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]prop-2-en-1-one?
The InChIKey is RRPNQLHZMXZSLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3NO2/c1-2-8(15)14-6-4-3-5-7(14)9(16)10(11,12)13/h2,7,9,16H,1,3-6H2.
What are the key properties of 1-[2-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]prop-2-en-1-one?
1-[2-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]prop-2-en-1-one has a molecular weight of 237.22 g/mol, XLogP of 1.48, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 139015346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).