1-(5-chloro-6-fluoro-3-pyridinyl)butane-1,2,4-triol

C9H11ClFNO3 — CID 171872046

IUPAC1-(5-chloro-6-fluoro-3-pyridinyl)butane-1,2,4-triol
SMILESOCCC(O)C(O)c1cnc(F)c(Cl)c1
InChIInChI=1S/C9H11ClFNO3/c10-6-3-5(4-12-9(6)11)8(15)7(14)1-2-13/h3-4,7-8,13-15H,1-2H2
InChIKeyWEGMOZQOTRYFBP-UHFFFAOYSA-N
MW235.64 g/mol
LogP0.65
Rot. Bonds4

About 1-(5-chloro-6-fluoro-3-pyridinyl)butane-1,2,4-triol

1-(5-chloro-6-fluoro-3-pyridinyl)butane-1,2,4-triol (PubChem CID 171872046) has the molecular formula C9H11ClFNO3 and a molecular weight of 235.64 g/mol. Its IUPAC name is 1-(5-chloro-6-fluoro-3-pyridinyl)butane-1,2,4-triol.

Molecular Properties

Compound Name1-(5-chloro-6-fluoro-3-pyridinyl)butane-1,2,4-triol
PubChem CID171872046
Molecular FormulaC9H11ClFNO3
Molecular Weight235.64 g/mol
Exact Mass235.04
IUPAC Name1-(5-chloro-6-fluoro-3-pyridinyl)butane-1,2,4-triol
SMILESOCCC(O)C(O)c1cnc(F)c(Cl)c1
InChIInChI=1S/C9H11ClFNO3/c10-6-3-5(4-12-9(6)11)8(15)7(14)1-2-13/h3-4,7-8,13-15H,1-2H2
InChIKeyWEGMOZQOTRYFBP-UHFFFAOYSA-N
XLogP0.65
TPSA73.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.64
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(5-chloro-6-fluoro-3-pyridinyl)-3,4-dihydroxybutanenitrile
CID 171900712
1-(6-amino-5-fluoro-3-pyridinyl)butane-1,2,4-triol
CID 171871936
1-(4-chloro-3-fluorophenyl)butane-1,2,4-triol
CID 171871880
4-bromo-1-(5,6-dichloro-3-pyridinyl)butane-1,2-diol
CID 171891754
1-(2,6-dichloro-4-fluorophenyl)butane-1,2,4-triol
CID 171872114
1-(2-fluoro-4-pyridinyl)butane-1,2,4-triol
CID 171871784
(1R)-1-(5-chloro-6-fluoro-3-pyridinyl)-2,2,2-trifluoroethanamine
CID 131029081
3-chloro-1-(6-fluoro-5-methyl-3-pyridinyl)propane-1,2-diol
CID 171861738
1-pyrimidin-5-ylbutane-1,2,4-triol
CID 171871701
1-(4-fluorophenyl)butane-1,2,4-triol
CID 171871723
1-(3,5-difluoro-4-hydroxyphenyl)butane-1,2,4-triol
CID 171872261
1-[4-fluoro-3-(hydroxymethyl)phenyl]butane-1,2,4-triol
CID 171872202

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-6-fluoro-3-pyridinyl)butane-1,2,4-triol?
The IUPAC name of 1-(5-chloro-6-fluoro-3-pyridinyl)butane-1,2,4-triol (CID 171872046) is 1-(5-chloro-6-fluoro-3-pyridinyl)butane-1,2,4-triol.
What is the SMILES notation for 1-(5-chloro-6-fluoro-3-pyridinyl)butane-1,2,4-triol?
The canonical SMILES for 1-(5-chloro-6-fluoro-3-pyridinyl)butane-1,2,4-triol is OCCC(O)C(O)c1cnc(F)c(Cl)c1.
What is the InChIKey of 1-(5-chloro-6-fluoro-3-pyridinyl)butane-1,2,4-triol?
The InChIKey is WEGMOZQOTRYFBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClFNO3/c10-6-3-5(4-12-9(6)11)8(15)7(14)1-2-13/h3-4,7-8,13-15H,1-2H2.
What are the key properties of 1-(5-chloro-6-fluoro-3-pyridinyl)butane-1,2,4-triol?
1-(5-chloro-6-fluoro-3-pyridinyl)butane-1,2,4-triol has a molecular weight of 235.64 g/mol, XLogP of 0.65, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-6-fluoro-3-pyridinyl)butane-1,2,4-triol is sourced from PubChem (CID 171872046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).