4-chloro-3-[(6-chloro-3-pyridinyl)methyl-(2-fluoroethyl)amino]-2H-furan-5-one

C12H11Cl2FN2O2 — CID 87452492

IUPAC4-chloro-3-[(6-chloro-3-pyridinyl)methyl-(2-fluoroethyl)amino]-2H-furan-5-one
SMILESO=C1OCC(N(CCF)Cc2ccc(Cl)nc2)=C1Cl
InChIInChI=1S/C12H11Cl2FN2O2/c13-10-2-1-8(5-16-10)6-17(4-3-15)9-7-19-12(18)11(9)14/h1-2,5H,3-4,6-7H2
InChIKeyYNBFRLNXBXYCQS-UHFFFAOYSA-N
MW305.14 g/mol
LogP2.51
Rot. Bonds5

About 4-chloro-3-[(6-chloro-3-pyridinyl)methyl-(2-fluoroethyl)amino]-2H-furan-5-one

4-chloro-3-[(6-chloro-3-pyridinyl)methyl-(2-fluoroethyl)amino]-2H-furan-5-one (PubChem CID 87452492) has the molecular formula C12H11Cl2FN2O2 and a molecular weight of 305.14 g/mol. Its IUPAC name is 4-chloro-3-[(6-chloro-3-pyridinyl)methyl-(2-fluoroethyl)amino]-2H-furan-5-one.

Molecular Properties

Compound Name4-chloro-3-[(6-chloro-3-pyridinyl)methyl-(2-fluoroethyl)amino]-2H-furan-5-one
PubChem CID87452492
Molecular FormulaC12H11Cl2FN2O2
Molecular Weight305.14 g/mol
Exact Mass304.02
IUPAC Name4-chloro-3-[(6-chloro-3-pyridinyl)methyl-(2-fluoroethyl)amino]-2H-furan-5-one
SMILESO=C1OCC(N(CCF)Cc2ccc(Cl)nc2)=C1Cl
InChIInChI=1S/C12H11Cl2FN2O2/c13-10-2-1-8(5-16-10)6-17(4-3-15)9-7-19-12(18)11(9)14/h1-2,5H,3-4,6-7H2
InChIKeyYNBFRLNXBXYCQS-UHFFFAOYSA-N
XLogP2.51
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.14
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 4-chloro-3-[(6-chloro-3-pyridinyl)methyl-(2-fluoroethyl)amino]-2H-furan-5-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 4-chloro-3-[(6-chloro-3-pyridinyl)methyl-(2-fluoroethyl)amino]-2H-furan-5-one?
The IUPAC name of 4-chloro-3-[(6-chloro-3-pyridinyl)methyl-(2-fluoroethyl)amino]-2H-furan-5-one (CID 87452492) is 4-chloro-3-[(6-chloro-3-pyridinyl)methyl-(2-fluoroethyl)amino]-2H-furan-5-one.
What is the SMILES notation for 4-chloro-3-[(6-chloro-3-pyridinyl)methyl-(2-fluoroethyl)amino]-2H-furan-5-one?
The canonical SMILES for 4-chloro-3-[(6-chloro-3-pyridinyl)methyl-(2-fluoroethyl)amino]-2H-furan-5-one is O=C1OCC(N(CCF)Cc2ccc(Cl)nc2)=C1Cl.
What is the InChIKey of 4-chloro-3-[(6-chloro-3-pyridinyl)methyl-(2-fluoroethyl)amino]-2H-furan-5-one?
The InChIKey is YNBFRLNXBXYCQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl2FN2O2/c13-10-2-1-8(5-16-10)6-17(4-3-15)9-7-19-12(18)11(9)14/h1-2,5H,3-4,6-7H2.
What are the key properties of 4-chloro-3-[(6-chloro-3-pyridinyl)methyl-(2-fluoroethyl)amino]-2H-furan-5-one?
4-chloro-3-[(6-chloro-3-pyridinyl)methyl-(2-fluoroethyl)amino]-2H-furan-5-one has a molecular weight of 305.14 g/mol, XLogP of 2.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[(6-chloro-3-pyridinyl)methyl-(2-fluoroethyl)amino]-2H-furan-5-one is sourced from PubChem (CID 87452492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).