4-[3-(6-chloro-3-pyridinyl)-1,1-difluoropropan-2-yl]iminooxolan-2-one

C12H11ClF2N2O2 — CID 123207788

IUPAC4-[3-(6-chloro-3-pyridinyl)-1,1-difluoropropan-2-yl]iminooxolan-2-one
SMILESO=C1C/C(=N/C(Cc2ccc(Cl)nc2)C(F)F)CO1
InChIInChI=1S/C12H11ClF2N2O2/c13-10-2-1-7(5-16-10)3-9(12(14)15)17-8-4-11(18)19-6-8/h1-2,5,9,12H,3-4,6H2/b17-8-
InChIKeyCCRBCIIYDJCBFW-IUXPMGMMSA-N
MW288.68 g/mol
LogP2.30
Rot. Bonds4

About 4-[3-(6-chloro-3-pyridinyl)-1,1-difluoropropan-2-yl]iminooxolan-2-one

4-[3-(6-chloro-3-pyridinyl)-1,1-difluoropropan-2-yl]iminooxolan-2-one (PubChem CID 123207788) has the molecular formula C12H11ClF2N2O2 and a molecular weight of 288.68 g/mol. Its IUPAC name is 4-[3-(6-chloro-3-pyridinyl)-1,1-difluoropropan-2-yl]iminooxolan-2-one.

Molecular Properties

Compound Name4-[3-(6-chloro-3-pyridinyl)-1,1-difluoropropan-2-yl]iminooxolan-2-one
PubChem CID123207788
Molecular FormulaC12H11ClF2N2O2
Molecular Weight288.68 g/mol
Exact Mass288.05
IUPAC Name4-[3-(6-chloro-3-pyridinyl)-1,1-difluoropropan-2-yl]iminooxolan-2-one
SMILESO=C1C/C(=N/C(Cc2ccc(Cl)nc2)C(F)F)CO1
InChIInChI=1S/C12H11ClF2N2O2/c13-10-2-1-7(5-16-10)3-9(12(14)15)17-8-4-11(18)19-6-8/h1-2,5,9,12H,3-4,6H2/b17-8-
InChIKeyCCRBCIIYDJCBFW-IUXPMGMMSA-N
XLogP2.30
TPSA51.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.68
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 4-[3-(6-chloro-3-pyridinyl)-1,1-difluoropropan-2-yl]iminooxolan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[3-[(6-chloro-3-pyridinyl)methyl]-5,5-difluoropentyl]-2H-furan-5-one
CID 149224711
1,6-bis(6-chloro-3-pyridinyl)hexane-2,5-diamine
CID 18365459
N-[2-(6-chloro-3-pyridinyl)ethyl]methanimine
CID 174856030
2-amino-3-(6-chloro-3-pyridinyl)propan-1-ol;hydrochloride
CID 170892799
4-(6-chloro-3-pyridinyl)butane-1,3-diamine
CID 18365460
3-[(6-chloro-3-pyridinyl)methylamino]-2H-furan-5-one
CID 59843552
2-chloro-5-[(2S)-2-methylbutyl]pyridine
CID 56840075
3-[(6-chloro-3-pyridinyl)methyl-methylamino]-4-fluoro-2H-furan-5-one
CID 59843566
3-[(6-chloro-3-pyridinyl)methyl]-4-(2-fluoroethylamino)-2H-furan-5-one
CID 86684856
2-[(6-chloro-3-pyridinyl)methyl]butanoic acid
CID 83067082
dimethyl 2-[(6-chloro-3-pyridinyl)methyl]propanedioate
CID 103972363
3-[(6-chloro-3-pyridinyl)methyl-(2,2-difluoroethyl)amino]-2H-furan-5-one;2H-furan-5-one
CID 89124301

Frequently Asked Questions

What is the IUPAC name of 4-[3-(6-chloro-3-pyridinyl)-1,1-difluoropropan-2-yl]iminooxolan-2-one?
The IUPAC name of 4-[3-(6-chloro-3-pyridinyl)-1,1-difluoropropan-2-yl]iminooxolan-2-one (CID 123207788) is 4-[3-(6-chloro-3-pyridinyl)-1,1-difluoropropan-2-yl]iminooxolan-2-one.
What is the SMILES notation for 4-[3-(6-chloro-3-pyridinyl)-1,1-difluoropropan-2-yl]iminooxolan-2-one?
The canonical SMILES for 4-[3-(6-chloro-3-pyridinyl)-1,1-difluoropropan-2-yl]iminooxolan-2-one is O=C1C/C(=N/C(Cc2ccc(Cl)nc2)C(F)F)CO1.
What is the InChIKey of 4-[3-(6-chloro-3-pyridinyl)-1,1-difluoropropan-2-yl]iminooxolan-2-one?
The InChIKey is CCRBCIIYDJCBFW-IUXPMGMMSA-N. The full InChI is InChI=1S/C12H11ClF2N2O2/c13-10-2-1-7(5-16-10)3-9(12(14)15)17-8-4-11(18)19-6-8/h1-2,5,9,12H,3-4,6H2/b17-8-.
What are the key properties of 4-[3-(6-chloro-3-pyridinyl)-1,1-difluoropropan-2-yl]iminooxolan-2-one?
4-[3-(6-chloro-3-pyridinyl)-1,1-difluoropropan-2-yl]iminooxolan-2-one has a molecular weight of 288.68 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(6-chloro-3-pyridinyl)-1,1-difluoropropan-2-yl]iminooxolan-2-one is sourced from PubChem (CID 123207788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).