4-[2,2-difluoroethyl-[(6-fluoro-3-pyridinyl)methyl]amino]-2H-furan-5-one

C12H11F3N2O2 — CID 89444409

IUPAC4-[2,2-difluoroethyl-[(6-fluoro-3-pyridinyl)methyl]amino]-2H-furan-5-one
SMILESO=C1OCC=C1N(Cc1ccc(F)nc1)CC(F)F
InChIInChI=1S/C12H11F3N2O2/c13-10(14)7-17(9-3-4-19-12(9)18)6-8-1-2-11(15)16-5-8/h1-3,5,10H,4,6-7H2
InChIKeyATEBOSNOBPIJTN-UHFFFAOYSA-N
MW272.23 g/mol
LogP1.73
Rot. Bonds5

About 4-[2,2-difluoroethyl-[(6-fluoro-3-pyridinyl)methyl]amino]-2H-furan-5-one

4-[2,2-difluoroethyl-[(6-fluoro-3-pyridinyl)methyl]amino]-2H-furan-5-one (PubChem CID 89444409) has the molecular formula C12H11F3N2O2 and a molecular weight of 272.23 g/mol. Its IUPAC name is 4-[2,2-difluoroethyl-[(6-fluoro-3-pyridinyl)methyl]amino]-2H-furan-5-one.

Molecular Properties

Compound Name4-[2,2-difluoroethyl-[(6-fluoro-3-pyridinyl)methyl]amino]-2H-furan-5-one
PubChem CID89444409
Molecular FormulaC12H11F3N2O2
Molecular Weight272.23 g/mol
Exact Mass272.08
IUPAC Name4-[2,2-difluoroethyl-[(6-fluoro-3-pyridinyl)methyl]amino]-2H-furan-5-one
SMILESO=C1OCC=C1N(Cc1ccc(F)nc1)CC(F)F
InChIInChI=1S/C12H11F3N2O2/c13-10(14)7-17(9-3-4-19-12(9)18)6-8-1-2-11(15)16-5-8/h1-3,5,10H,4,6-7H2
InChIKeyATEBOSNOBPIJTN-UHFFFAOYSA-N
XLogP1.73
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.23
LogP ≤ 51.73
H-Bond Donors ≤ 50
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 4-[2,2-difluoroethyl-[(6-fluoro-3-pyridinyl)methyl]amino]-2H-furan-5-one?
The IUPAC name of 4-[2,2-difluoroethyl-[(6-fluoro-3-pyridinyl)methyl]amino]-2H-furan-5-one (CID 89444409) is 4-[2,2-difluoroethyl-[(6-fluoro-3-pyridinyl)methyl]amino]-2H-furan-5-one.
What is the SMILES notation for 4-[2,2-difluoroethyl-[(6-fluoro-3-pyridinyl)methyl]amino]-2H-furan-5-one?
The canonical SMILES for 4-[2,2-difluoroethyl-[(6-fluoro-3-pyridinyl)methyl]amino]-2H-furan-5-one is O=C1OCC=C1N(Cc1ccc(F)nc1)CC(F)F.
What is the InChIKey of 4-[2,2-difluoroethyl-[(6-fluoro-3-pyridinyl)methyl]amino]-2H-furan-5-one?
The InChIKey is ATEBOSNOBPIJTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2O2/c13-10(14)7-17(9-3-4-19-12(9)18)6-8-1-2-11(15)16-5-8/h1-3,5,10H,4,6-7H2.
What are the key properties of 4-[2,2-difluoroethyl-[(6-fluoro-3-pyridinyl)methyl]amino]-2H-furan-5-one?
4-[2,2-difluoroethyl-[(6-fluoro-3-pyridinyl)methyl]amino]-2H-furan-5-one has a molecular weight of 272.23 g/mol, XLogP of 1.73, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,2-difluoroethyl-[(6-fluoro-3-pyridinyl)methyl]amino]-2H-furan-5-one is sourced from PubChem (CID 89444409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).