1-[(3-chloro-4-fluorophenyl)methyl]piperidine-2,4-dione

C12H11ClFNO2 — CID 79516488

IUPAC1-[(3-chloro-4-fluorophenyl)methyl]piperidine-2,4-dione
SMILESO=C1CCN(Cc2ccc(F)c(Cl)c2)C(=O)C1
InChIInChI=1S/C12H11ClFNO2/c13-10-5-8(1-2-11(10)14)7-15-4-3-9(16)6-12(15)17/h1-2,5H,3-4,6-7H2
InChIKeySEAFVLDOWCSJHC-UHFFFAOYSA-N
MW255.68 g/mol
LogP2.17
Rot. Bonds2

About 1-[(3-chloro-4-fluorophenyl)methyl]piperidine-2,4-dione

1-[(3-chloro-4-fluorophenyl)methyl]piperidine-2,4-dione (PubChem CID 79516488) has the molecular formula C12H11ClFNO2 and a molecular weight of 255.68 g/mol. Its IUPAC name is 1-[(3-chloro-4-fluorophenyl)methyl]piperidine-2,4-dione.

Molecular Properties

Compound Name1-[(3-chloro-4-fluorophenyl)methyl]piperidine-2,4-dione
PubChem CID79516488
Molecular FormulaC12H11ClFNO2
Molecular Weight255.68 g/mol
Exact Mass255.05
IUPAC Name1-[(3-chloro-4-fluorophenyl)methyl]piperidine-2,4-dione
SMILESO=C1CCN(Cc2ccc(F)c(Cl)c2)C(=O)C1
InChIInChI=1S/C12H11ClFNO2/c13-10-5-8(1-2-11(10)14)7-15-4-3-9(16)6-12(15)17/h1-2,5H,3-4,6-7H2
InChIKeySEAFVLDOWCSJHC-UHFFFAOYSA-N
XLogP2.17
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.68
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]piperidine-2,4-dione?
The IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]piperidine-2,4-dione (CID 79516488) is 1-[(3-chloro-4-fluorophenyl)methyl]piperidine-2,4-dione.
What is the SMILES notation for 1-[(3-chloro-4-fluorophenyl)methyl]piperidine-2,4-dione?
The canonical SMILES for 1-[(3-chloro-4-fluorophenyl)methyl]piperidine-2,4-dione is O=C1CCN(Cc2ccc(F)c(Cl)c2)C(=O)C1.
What is the InChIKey of 1-[(3-chloro-4-fluorophenyl)methyl]piperidine-2,4-dione?
The InChIKey is SEAFVLDOWCSJHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClFNO2/c13-10-5-8(1-2-11(10)14)7-15-4-3-9(16)6-12(15)17/h1-2,5H,3-4,6-7H2.
What are the key properties of 1-[(3-chloro-4-fluorophenyl)methyl]piperidine-2,4-dione?
1-[(3-chloro-4-fluorophenyl)methyl]piperidine-2,4-dione has a molecular weight of 255.68 g/mol, XLogP of 2.17, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-4-fluorophenyl)methyl]piperidine-2,4-dione is sourced from PubChem (CID 79516488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).