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

C12H11ClF2N2O2 — CID 16752772

IUPAC3-[(6-chloro-3-pyridinyl)methyl-(2,2-difluoroethyl)amino]-2H-furan-5-one
SMILESO=C1C=C(N(Cc2ccc(Cl)nc2)CC(F)F)CO1
InChIInChI=1S/C12H11ClF2N2O2/c13-10-2-1-8(4-16-10)5-17(6-11(14)15)9-3-12(18)19-7-9/h1-4,11H,5-7H2
InChIKeyQOIYTRGFOFZNKF-UHFFFAOYSA-N
MW288.68 g/mol
LogP2.24
Rot. Bonds5

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

3-[(6-chloro-3-pyridinyl)methyl-(2,2-difluoroethyl)amino]-2H-furan-5-one (PubChem CID 16752772) has the molecular formula C12H11ClF2N2O2 and a molecular weight of 288.68 g/mol. Its IUPAC name is 3-[(6-chloro-3-pyridinyl)methyl-(2,2-difluoroethyl)amino]-2H-furan-5-one.

Molecular Properties

Compound Name3-[(6-chloro-3-pyridinyl)methyl-(2,2-difluoroethyl)amino]-2H-furan-5-one
PubChem CID16752772
Molecular FormulaC12H11ClF2N2O2
Molecular Weight288.68 g/mol
Exact Mass288.05
IUPAC Name3-[(6-chloro-3-pyridinyl)methyl-(2,2-difluoroethyl)amino]-2H-furan-5-one
SMILESO=C1C=C(N(Cc2ccc(Cl)nc2)CC(F)F)CO1
InChIInChI=1S/C12H11ClF2N2O2/c13-10-2-1-8(4-16-10)5-17(6-11(14)15)9-3-12(18)19-7-9/h1-4,11H,5-7H2
InChIKeyQOIYTRGFOFZNKF-UHFFFAOYSA-N
XLogP2.24
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.68
LogP ≤ 52.24
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 3-[(6-chloro-3-pyridinyl)methyl-(2,2-difluoroethyl)amino]-2H-furan-5-one?
The IUPAC name of 3-[(6-chloro-3-pyridinyl)methyl-(2,2-difluoroethyl)amino]-2H-furan-5-one (CID 16752772) is 3-[(6-chloro-3-pyridinyl)methyl-(2,2-difluoroethyl)amino]-2H-furan-5-one.
What is the SMILES notation for 3-[(6-chloro-3-pyridinyl)methyl-(2,2-difluoroethyl)amino]-2H-furan-5-one?
The canonical SMILES for 3-[(6-chloro-3-pyridinyl)methyl-(2,2-difluoroethyl)amino]-2H-furan-5-one is O=C1C=C(N(Cc2ccc(Cl)nc2)CC(F)F)CO1.
What is the InChIKey of 3-[(6-chloro-3-pyridinyl)methyl-(2,2-difluoroethyl)amino]-2H-furan-5-one?
The InChIKey is QOIYTRGFOFZNKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClF2N2O2/c13-10-2-1-8(4-16-10)5-17(6-11(14)15)9-3-12(18)19-7-9/h1-4,11H,5-7H2.
What are the key properties of 3-[(6-chloro-3-pyridinyl)methyl-(2,2-difluoroethyl)amino]-2H-furan-5-one?
3-[(6-chloro-3-pyridinyl)methyl-(2,2-difluoroethyl)amino]-2H-furan-5-one has a molecular weight of 288.68 g/mol, XLogP of 2.24, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-chloro-3-pyridinyl)methyl-(2,2-difluoroethyl)amino]-2H-furan-5-one is sourced from PubChem (CID 16752772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).