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

C12H12ClFN2O2 — CID 86684856

IUPAC3-[(6-chloro-3-pyridinyl)methyl]-4-(2-fluoroethylamino)-2H-furan-5-one
SMILESO=C1OCC(Cc2ccc(Cl)nc2)=C1NCCF
InChIInChI=1S/C12H12ClFN2O2/c13-10-2-1-8(6-16-10)5-9-7-18-12(17)11(9)15-4-3-14/h1-2,6,15H,3-5,7H2
InChIKeyPNHFVGFHPZMWSP-UHFFFAOYSA-N
MW270.69 g/mol
LogP1.65
Rot. Bonds5

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

3-[(6-chloro-3-pyridinyl)methyl]-4-(2-fluoroethylamino)-2H-furan-5-one (PubChem CID 86684856) has the molecular formula C12H12ClFN2O2 and a molecular weight of 270.69 g/mol. Its IUPAC name is 3-[(6-chloro-3-pyridinyl)methyl]-4-(2-fluoroethylamino)-2H-furan-5-one.

Molecular Properties

Compound Name3-[(6-chloro-3-pyridinyl)methyl]-4-(2-fluoroethylamino)-2H-furan-5-one
PubChem CID86684856
Molecular FormulaC12H12ClFN2O2
Molecular Weight270.69 g/mol
Exact Mass270.06
IUPAC Name3-[(6-chloro-3-pyridinyl)methyl]-4-(2-fluoroethylamino)-2H-furan-5-one
SMILESO=C1OCC(Cc2ccc(Cl)nc2)=C1NCCF
InChIInChI=1S/C12H12ClFN2O2/c13-10-2-1-8(6-16-10)5-9-7-18-12(17)11(9)15-4-3-14/h1-2,6,15H,3-5,7H2
InChIKeyPNHFVGFHPZMWSP-UHFFFAOYSA-N
XLogP1.65
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.69
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-chloro-3-pyridinyl)methyl]-4-(2-fluoroethylamino)-2H-furan-5-one?
The IUPAC name of 3-[(6-chloro-3-pyridinyl)methyl]-4-(2-fluoroethylamino)-2H-furan-5-one (CID 86684856) is 3-[(6-chloro-3-pyridinyl)methyl]-4-(2-fluoroethylamino)-2H-furan-5-one.
What is the SMILES notation for 3-[(6-chloro-3-pyridinyl)methyl]-4-(2-fluoroethylamino)-2H-furan-5-one?
The canonical SMILES for 3-[(6-chloro-3-pyridinyl)methyl]-4-(2-fluoroethylamino)-2H-furan-5-one is O=C1OCC(Cc2ccc(Cl)nc2)=C1NCCF.
What is the InChIKey of 3-[(6-chloro-3-pyridinyl)methyl]-4-(2-fluoroethylamino)-2H-furan-5-one?
The InChIKey is PNHFVGFHPZMWSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClFN2O2/c13-10-2-1-8(6-16-10)5-9-7-18-12(17)11(9)15-4-3-14/h1-2,6,15H,3-5,7H2.
What are the key properties of 3-[(6-chloro-3-pyridinyl)methyl]-4-(2-fluoroethylamino)-2H-furan-5-one?
3-[(6-chloro-3-pyridinyl)methyl]-4-(2-fluoroethylamino)-2H-furan-5-one has a molecular weight of 270.69 g/mol, XLogP of 1.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-chloro-3-pyridinyl)methyl]-4-(2-fluoroethylamino)-2H-furan-5-one is sourced from PubChem (CID 86684856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).