2-(3-fluoro-4-pyridinyl)-4,4-dimethoxybutan-2-ol

C11H16FNO3 — CID 104737628

IUPAC2-(3-fluoro-4-pyridinyl)-4,4-dimethoxybutan-2-ol
SMILESCOC(CC(C)(O)c1ccncc1F)OC
InChIInChI=1S/C11H16FNO3/c1-11(14,6-10(15-2)16-3)8-4-5-13-7-9(8)12/h4-5,7,10,14H,6H2,1-3H3
InChIKeyHSXCALMGDLUICZ-UHFFFAOYSA-N
MW229.25 g/mol
LogP1.44
Rot. Bonds5

About 2-(3-fluoro-4-pyridinyl)-4,4-dimethoxybutan-2-ol

2-(3-fluoro-4-pyridinyl)-4,4-dimethoxybutan-2-ol (PubChem CID 104737628) has the molecular formula C11H16FNO3 and a molecular weight of 229.25 g/mol. Its IUPAC name is 2-(3-fluoro-4-pyridinyl)-4,4-dimethoxybutan-2-ol.

Molecular Properties

Compound Name2-(3-fluoro-4-pyridinyl)-4,4-dimethoxybutan-2-ol
PubChem CID104737628
Molecular FormulaC11H16FNO3
Molecular Weight229.25 g/mol
Exact Mass229.11
IUPAC Name2-(3-fluoro-4-pyridinyl)-4,4-dimethoxybutan-2-ol
SMILESCOC(CC(C)(O)c1ccncc1F)OC
InChIInChI=1S/C11H16FNO3/c1-11(14,6-10(15-2)16-3)8-4-5-13-7-9(8)12/h4-5,7,10,14H,6H2,1-3H3
InChIKeyHSXCALMGDLUICZ-UHFFFAOYSA-N
XLogP1.44
TPSA51.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.25
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-amino-2-(3-fluoro-4-pyridinyl)butan-2-ol
CID 104739345
6,6,6-trifluoro-2-(3-fluoro-4-pyridinyl)hexan-2-ol
CID 116535810
1-(4-fluorophenyl)-2-(3-fluoro-4-pyridinyl)propan-2-ol
CID 114832951
2-(3-fluoro-4-pyridinyl)-1-(propylamino)propan-2-ol
CID 104739354
2-(3-fluoro-4-pyridinyl)-1-methoxy-3-methylbutan-2-ol
CID 104737660
2-(3-fluoro-4-pyridinyl)-1-methoxybutan-2-ol
CID 104737591
1-cyclopropyl-1-(3-fluoro-4-pyridinyl)ethanol
CID 104737502
1-(3-fluoro-4-pyridinyl)-3-methoxy-3-methylbutan-1-ol
CID 103027695
2,2-diethoxy-1-(3-fluoro-4-pyridinyl)-1-phenylethanol
CID 57247812
1-(2-fluorophenyl)-1-(3-fluoro-4-pyridinyl)propan-1-ol
CID 104737726
1-(3-fluoro-4-pyridinyl)-2-methoxy-3,3-dimethylbutan-1-one
CID 116709711
2-(3-propan-2-yl-4-pyridinyl)propan-2-ol
CID 115008742

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-4-pyridinyl)-4,4-dimethoxybutan-2-ol?
The IUPAC name of 2-(3-fluoro-4-pyridinyl)-4,4-dimethoxybutan-2-ol (CID 104737628) is 2-(3-fluoro-4-pyridinyl)-4,4-dimethoxybutan-2-ol.
What is the SMILES notation for 2-(3-fluoro-4-pyridinyl)-4,4-dimethoxybutan-2-ol?
The canonical SMILES for 2-(3-fluoro-4-pyridinyl)-4,4-dimethoxybutan-2-ol is COC(CC(C)(O)c1ccncc1F)OC.
What is the InChIKey of 2-(3-fluoro-4-pyridinyl)-4,4-dimethoxybutan-2-ol?
The InChIKey is HSXCALMGDLUICZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16FNO3/c1-11(14,6-10(15-2)16-3)8-4-5-13-7-9(8)12/h4-5,7,10,14H,6H2,1-3H3.
What are the key properties of 2-(3-fluoro-4-pyridinyl)-4,4-dimethoxybutan-2-ol?
2-(3-fluoro-4-pyridinyl)-4,4-dimethoxybutan-2-ol has a molecular weight of 229.25 g/mol, XLogP of 1.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-4-pyridinyl)-4,4-dimethoxybutan-2-ol is sourced from PubChem (CID 104737628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).