1-[4-(2-chloroacetyl)piperidin-1-yl]-2,2,2-trifluoroethanone

C9H11ClF3NO2 — CID 39359380

IUPAC1-[4-(2-chloroacetyl)piperidin-1-yl]-2,2,2-trifluoroethanone
SMILESO=C(CCl)C1CCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C9H11ClF3NO2/c10-5-7(15)6-1-3-14(4-2-6)8(16)9(11,12)13/h6H,1-5H2
InChIKeyLUQHJGZZQHCXRN-UHFFFAOYSA-N
MW257.64 g/mol
LogP1.60
Rot. Bonds2

About 1-[4-(2-chloroacetyl)piperidin-1-yl]-2,2,2-trifluoroethanone

1-[4-(2-chloroacetyl)piperidin-1-yl]-2,2,2-trifluoroethanone (PubChem CID 39359380) has the molecular formula C9H11ClF3NO2 and a molecular weight of 257.64 g/mol. Its IUPAC name is 1-[4-(2-chloroacetyl)piperidin-1-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[4-(2-chloroacetyl)piperidin-1-yl]-2,2,2-trifluoroethanone
PubChem CID39359380
Molecular FormulaC9H11ClF3NO2
Molecular Weight257.64 g/mol
Exact Mass257.04
IUPAC Name1-[4-(2-chloroacetyl)piperidin-1-yl]-2,2,2-trifluoroethanone
SMILESO=C(CCl)C1CCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C9H11ClF3NO2/c10-5-7(15)6-1-3-14(4-2-6)8(16)9(11,12)13/h6H,1-5H2
InChIKeyLUQHJGZZQHCXRN-UHFFFAOYSA-N
XLogP1.60
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.64
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[4-(2-chloroacetyl)piperidin-1-yl]-2,2,2-trifluoroethanone 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-[4-(2-chloroacetyl)piperidin-1-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[4-(2-chloroacetyl)piperidin-1-yl]-2,2,2-trifluoroethanone (CID 39359380) is 1-[4-(2-chloroacetyl)piperidin-1-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[4-(2-chloroacetyl)piperidin-1-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[4-(2-chloroacetyl)piperidin-1-yl]-2,2,2-trifluoroethanone is O=C(CCl)C1CCN(C(=O)C(F)(F)F)CC1.
What is the InChIKey of 1-[4-(2-chloroacetyl)piperidin-1-yl]-2,2,2-trifluoroethanone?
The InChIKey is LUQHJGZZQHCXRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClF3NO2/c10-5-7(15)6-1-3-14(4-2-6)8(16)9(11,12)13/h6H,1-5H2.
What are the key properties of 1-[4-(2-chloroacetyl)piperidin-1-yl]-2,2,2-trifluoroethanone?
1-[4-(2-chloroacetyl)piperidin-1-yl]-2,2,2-trifluoroethanone has a molecular weight of 257.64 g/mol, XLogP of 1.60, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-chloroacetyl)piperidin-1-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 39359380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).