1-(6-chloro-5-fluoro-3-pyridinyl)-3-(2-hydroxypropan-2-yloxy)propan-1-one

C11H13ClFNO3 — CID 88875846

IUPAC1-(6-chloro-5-fluoro-3-pyridinyl)-3-(2-hydroxypropan-2-yloxy)propan-1-one
SMILESCC(C)(O)OCCC(=O)c1cnc(Cl)c(F)c1
InChIInChI=1S/C11H13ClFNO3/c1-11(2,16)17-4-3-9(15)7-5-8(13)10(12)14-6-7/h5-6,16H,3-4H2,1-2H3
InChIKeyGLNJYALEARBOIQ-UHFFFAOYSA-N
MW261.68 g/mol
LogP2.19
Rot. Bonds5

About 1-(6-chloro-5-fluoro-3-pyridinyl)-3-(2-hydroxypropan-2-yloxy)propan-1-one

1-(6-chloro-5-fluoro-3-pyridinyl)-3-(2-hydroxypropan-2-yloxy)propan-1-one (PubChem CID 88875846) has the molecular formula C11H13ClFNO3 and a molecular weight of 261.68 g/mol. Its IUPAC name is 1-(6-chloro-5-fluoro-3-pyridinyl)-3-(2-hydroxypropan-2-yloxy)propan-1-one.

Molecular Properties

Compound Name1-(6-chloro-5-fluoro-3-pyridinyl)-3-(2-hydroxypropan-2-yloxy)propan-1-one
PubChem CID88875846
Molecular FormulaC11H13ClFNO3
Molecular Weight261.68 g/mol
Exact Mass261.06
IUPAC Name1-(6-chloro-5-fluoro-3-pyridinyl)-3-(2-hydroxypropan-2-yloxy)propan-1-one
SMILESCC(C)(O)OCCC(=O)c1cnc(Cl)c(F)c1
InChIInChI=1S/C11H13ClFNO3/c1-11(2,16)17-4-3-9(15)7-5-8(13)10(12)14-6-7/h5-6,16H,3-4H2,1-2H3
InChIKeyGLNJYALEARBOIQ-UHFFFAOYSA-N
XLogP2.19
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.68
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(6-chloro-5-fluoro-3-pyridinyl)-3-(2-hydroxypropan-2-yloxy)propan-1-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 1-(6-chloro-5-fluoro-3-pyridinyl)-3-(2-hydroxypropan-2-yloxy)propan-1-one?
The IUPAC name of 1-(6-chloro-5-fluoro-3-pyridinyl)-3-(2-hydroxypropan-2-yloxy)propan-1-one (CID 88875846) is 1-(6-chloro-5-fluoro-3-pyridinyl)-3-(2-hydroxypropan-2-yloxy)propan-1-one.
What is the SMILES notation for 1-(6-chloro-5-fluoro-3-pyridinyl)-3-(2-hydroxypropan-2-yloxy)propan-1-one?
The canonical SMILES for 1-(6-chloro-5-fluoro-3-pyridinyl)-3-(2-hydroxypropan-2-yloxy)propan-1-one is CC(C)(O)OCCC(=O)c1cnc(Cl)c(F)c1.
What is the InChIKey of 1-(6-chloro-5-fluoro-3-pyridinyl)-3-(2-hydroxypropan-2-yloxy)propan-1-one?
The InChIKey is GLNJYALEARBOIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClFNO3/c1-11(2,16)17-4-3-9(15)7-5-8(13)10(12)14-6-7/h5-6,16H,3-4H2,1-2H3.
What are the key properties of 1-(6-chloro-5-fluoro-3-pyridinyl)-3-(2-hydroxypropan-2-yloxy)propan-1-one?
1-(6-chloro-5-fluoro-3-pyridinyl)-3-(2-hydroxypropan-2-yloxy)propan-1-one has a molecular weight of 261.68 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-5-fluoro-3-pyridinyl)-3-(2-hydroxypropan-2-yloxy)propan-1-one is sourced from PubChem (CID 88875846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).