2,2-diethoxy-1-(3-fluoro-4-pyridinyl)-1-phenylethanol

C17H20FNO3 — CID 57247812

IUPAC2,2-diethoxy-1-(3-fluoro-4-pyridinyl)-1-phenylethanol
SMILESCCOC(OCC)C(O)(c1ccccc1)c1ccncc1F
InChIInChI=1S/C17H20FNO3/c1-3-21-16(22-4-2)17(20,13-8-6-5-7-9-13)14-10-11-19-12-15(14)18/h5-12,16,20H,3-4H2,1-2H3
InChIKeyBGXIDADCBBGCOI-UHFFFAOYSA-N
MW305.35 g/mol
LogP2.86
Rot. Bonds7

About 2,2-diethoxy-1-(3-fluoro-4-pyridinyl)-1-phenylethanol

2,2-diethoxy-1-(3-fluoro-4-pyridinyl)-1-phenylethanol (PubChem CID 57247812) has the molecular formula C17H20FNO3 and a molecular weight of 305.35 g/mol. Its IUPAC name is 2,2-diethoxy-1-(3-fluoro-4-pyridinyl)-1-phenylethanol.

Molecular Properties

Compound Name2,2-diethoxy-1-(3-fluoro-4-pyridinyl)-1-phenylethanol
PubChem CID57247812
Molecular FormulaC17H20FNO3
Molecular Weight305.35 g/mol
Exact Mass305.14
IUPAC Name2,2-diethoxy-1-(3-fluoro-4-pyridinyl)-1-phenylethanol
SMILESCCOC(OCC)C(O)(c1ccccc1)c1ccncc1F
InChIInChI=1S/C17H20FNO3/c1-3-21-16(22-4-2)17(20,13-8-6-5-7-9-13)14-10-11-19-12-15(14)18/h5-12,16,20H,3-4H2,1-2H3
InChIKeyBGXIDADCBBGCOI-UHFFFAOYSA-N
XLogP2.86
TPSA51.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.35
LogP ≤ 52.86
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

1-(2-fluorophenyl)-1-(3-fluoro-4-pyridinyl)propan-1-ol
CID 104737726
2-(3-fluoro-4-pyridinyl)-1-methoxybutan-2-ol
CID 104737591
2-(3-fluoro-4-pyridinyl)-4,4-dimethoxybutan-2-ol
CID 104737628
(2R)-3,3-diethoxy-1,1-diphenylpropane-1,2-diol
CID 129388666
2-(3-fluoro-4-pyridinyl)-1-methoxy-3-methylbutan-2-ol
CID 104737660
1-cyclopropyl-1-(3-fluoro-4-pyridinyl)ethanol
CID 104737502
4-amino-2-(3-fluoro-4-pyridinyl)butan-2-ol
CID 104739345
2-amino-1-phenyl-1-[4-(trifluoromethyl)-3-pyridinyl]ethanol
CID 102707451
2-(3-fluoro-4-pyridinyl)-1-(propylamino)propan-2-ol
CID 104739354
2-ethyl-1-(3-fluoro-4-pyridinyl)-N-methyl-2-phenylbutan-1-amine
CID 104738206
2-ethoxy-1-(3-fluoro-4-pyridinyl)-3-methylbutan-1-ol
CID 116712381
6,6,6-trifluoro-2-(3-fluoro-4-pyridinyl)hexan-2-ol
CID 116535810

Frequently Asked Questions

What is the IUPAC name of 2,2-diethoxy-1-(3-fluoro-4-pyridinyl)-1-phenylethanol?
The IUPAC name of 2,2-diethoxy-1-(3-fluoro-4-pyridinyl)-1-phenylethanol (CID 57247812) is 2,2-diethoxy-1-(3-fluoro-4-pyridinyl)-1-phenylethanol.
What is the SMILES notation for 2,2-diethoxy-1-(3-fluoro-4-pyridinyl)-1-phenylethanol?
The canonical SMILES for 2,2-diethoxy-1-(3-fluoro-4-pyridinyl)-1-phenylethanol is CCOC(OCC)C(O)(c1ccccc1)c1ccncc1F.
What is the InChIKey of 2,2-diethoxy-1-(3-fluoro-4-pyridinyl)-1-phenylethanol?
The InChIKey is BGXIDADCBBGCOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FNO3/c1-3-21-16(22-4-2)17(20,13-8-6-5-7-9-13)14-10-11-19-12-15(14)18/h5-12,16,20H,3-4H2,1-2H3.
What are the key properties of 2,2-diethoxy-1-(3-fluoro-4-pyridinyl)-1-phenylethanol?
2,2-diethoxy-1-(3-fluoro-4-pyridinyl)-1-phenylethanol has a molecular weight of 305.35 g/mol, XLogP of 2.86, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethoxy-1-(3-fluoro-4-pyridinyl)-1-phenylethanol is sourced from PubChem (CID 57247812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).