1-[4-isocyano-2-(trifluoromethyl)phenyl]piperidin-4-one

C13H11F3N2O — CID 88579001

IUPAC1-[4-isocyano-2-(trifluoromethyl)phenyl]piperidin-4-one
SMILES[C-]#[N+]c1ccc(N2CCC(=O)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C13H11F3N2O/c1-17-9-2-3-12(11(8-9)13(14,15)16)18-6-4-10(19)5-7-18/h2-3,8H,4-7H2
InChIKeyGQBAEBFZGAHVIQ-UHFFFAOYSA-N
MW268.24 g/mol
LogP3.43
Rot. Bonds1

About 1-[4-isocyano-2-(trifluoromethyl)phenyl]piperidin-4-one

1-[4-isocyano-2-(trifluoromethyl)phenyl]piperidin-4-one (PubChem CID 88579001) has the molecular formula C13H11F3N2O and a molecular weight of 268.24 g/mol. Its IUPAC name is 1-[4-isocyano-2-(trifluoromethyl)phenyl]piperidin-4-one.

Molecular Properties

Compound Name1-[4-isocyano-2-(trifluoromethyl)phenyl]piperidin-4-one
PubChem CID88579001
Molecular FormulaC13H11F3N2O
Molecular Weight268.24 g/mol
Exact Mass268.08
IUPAC Name1-[4-isocyano-2-(trifluoromethyl)phenyl]piperidin-4-one
SMILES[C-]#[N+]c1ccc(N2CCC(=O)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C13H11F3N2O/c1-17-9-2-3-12(11(8-9)13(14,15)16)18-6-4-10(19)5-7-18/h2-3,8H,4-7H2
InChIKeyGQBAEBFZGAHVIQ-UHFFFAOYSA-N
XLogP3.43
TPSA24.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.24
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 1-[4-isocyano-2-(trifluoromethyl)phenyl]piperidin-4-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-[4-isocyano-2-(trifluoromethyl)phenyl]piperidin-4-one?
The IUPAC name of 1-[4-isocyano-2-(trifluoromethyl)phenyl]piperidin-4-one (CID 88579001) is 1-[4-isocyano-2-(trifluoromethyl)phenyl]piperidin-4-one.
What is the SMILES notation for 1-[4-isocyano-2-(trifluoromethyl)phenyl]piperidin-4-one?
The canonical SMILES for 1-[4-isocyano-2-(trifluoromethyl)phenyl]piperidin-4-one is [C-]#[N+]c1ccc(N2CCC(=O)CC2)c(C(F)(F)F)c1.
What is the InChIKey of 1-[4-isocyano-2-(trifluoromethyl)phenyl]piperidin-4-one?
The InChIKey is GQBAEBFZGAHVIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O/c1-17-9-2-3-12(11(8-9)13(14,15)16)18-6-4-10(19)5-7-18/h2-3,8H,4-7H2.
What are the key properties of 1-[4-isocyano-2-(trifluoromethyl)phenyl]piperidin-4-one?
1-[4-isocyano-2-(trifluoromethyl)phenyl]piperidin-4-one has a molecular weight of 268.24 g/mol, XLogP of 3.43, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-isocyano-2-(trifluoromethyl)phenyl]piperidin-4-one is sourced from PubChem (CID 88579001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).