1-[4-(2,3,4,5,6-pentafluoroanilino)piperidin-1-yl]ethanone

C13H13F5N2O — CID 78911633

IUPAC1-[4-(2,3,4,5,6-pentafluoroanilino)piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(Nc2c(F)c(F)c(F)c(F)c2F)CC1
InChIInChI=1S/C13H13F5N2O/c1-6(21)20-4-2-7(3-5-20)19-13-11(17)9(15)8(14)10(16)12(13)18/h7,19H,2-5H2,1H3
InChIKeyKZELEQQMHNQIBZ-UHFFFAOYSA-N
MW308.25 g/mol
LogP2.80
Rot. Bonds2

About 1-[4-(2,3,4,5,6-pentafluoroanilino)piperidin-1-yl]ethanone

1-[4-(2,3,4,5,6-pentafluoroanilino)piperidin-1-yl]ethanone (PubChem CID 78911633) has the molecular formula C13H13F5N2O and a molecular weight of 308.25 g/mol. Its IUPAC name is 1-[4-(2,3,4,5,6-pentafluoroanilino)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(2,3,4,5,6-pentafluoroanilino)piperidin-1-yl]ethanone
PubChem CID78911633
Molecular FormulaC13H13F5N2O
Molecular Weight308.25 g/mol
Exact Mass308.09
IUPAC Name1-[4-(2,3,4,5,6-pentafluoroanilino)piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(Nc2c(F)c(F)c(F)c(F)c2F)CC1
InChIInChI=1S/C13H13F5N2O/c1-6(21)20-4-2-7(3-5-20)19-13-11(17)9(15)8(14)10(16)12(13)18/h7,19H,2-5H2,1H3
InChIKeyKZELEQQMHNQIBZ-UHFFFAOYSA-N
XLogP2.80
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.25
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 1-[4-(2,3,4,5,6-pentafluoroanilino)piperidin-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 1-[4-(2,3,4,5,6-pentafluoroanilino)piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-(2,3,4,5,6-pentafluoroanilino)piperidin-1-yl]ethanone (CID 78911633) is 1-[4-(2,3,4,5,6-pentafluoroanilino)piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-(2,3,4,5,6-pentafluoroanilino)piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-(2,3,4,5,6-pentafluoroanilino)piperidin-1-yl]ethanone is CC(=O)N1CCC(Nc2c(F)c(F)c(F)c(F)c2F)CC1.
What is the InChIKey of 1-[4-(2,3,4,5,6-pentafluoroanilino)piperidin-1-yl]ethanone?
The InChIKey is KZELEQQMHNQIBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F5N2O/c1-6(21)20-4-2-7(3-5-20)19-13-11(17)9(15)8(14)10(16)12(13)18/h7,19H,2-5H2,1H3.
What are the key properties of 1-[4-(2,3,4,5,6-pentafluoroanilino)piperidin-1-yl]ethanone?
1-[4-(2,3,4,5,6-pentafluoroanilino)piperidin-1-yl]ethanone has a molecular weight of 308.25 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,3,4,5,6-pentafluoroanilino)piperidin-1-yl]ethanone is sourced from PubChem (CID 78911633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).