4-fluoro-2-[[(1S,5R)-8-(2-hydroxyethyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzaldehyde

C16H20FNO3 — CID 121333337

IUPAC4-fluoro-2-[[(1S,5R)-8-(2-hydroxyethyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzaldehyde
SMILESO=Cc1ccc(F)cc1OC1C[C@H]2CC[C@@H](C1)N2CCO
InChIInChI=1S/C16H20FNO3/c17-12-2-1-11(10-20)16(7-12)21-15-8-13-3-4-14(9-15)18(13)5-6-19/h1-2,7,10,13-15,19H,3-6,8-9H2/t13-,14+,15?
InChIKeyQKMJIVHSBQKPJL-YIONKMFJSA-N
MW293.34 g/mol
LogP2.00
Rot. Bonds5

About 4-fluoro-2-[[(1S,5R)-8-(2-hydroxyethyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzaldehyde

4-fluoro-2-[[(1S,5R)-8-(2-hydroxyethyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzaldehyde (PubChem CID 121333337) has the molecular formula C16H20FNO3 and a molecular weight of 293.34 g/mol. Its IUPAC name is 4-fluoro-2-[[(1S,5R)-8-(2-hydroxyethyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzaldehyde.

Molecular Properties

Compound Name4-fluoro-2-[[(1S,5R)-8-(2-hydroxyethyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzaldehyde
PubChem CID121333337
Molecular FormulaC16H20FNO3
Molecular Weight293.34 g/mol
Exact Mass293.14
IUPAC Name4-fluoro-2-[[(1S,5R)-8-(2-hydroxyethyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzaldehyde
SMILESO=Cc1ccc(F)cc1OC1C[C@H]2CC[C@@H](C1)N2CCO
InChIInChI=1S/C16H20FNO3/c17-12-2-1-11(10-20)16(7-12)21-15-8-13-3-4-14(9-15)18(13)5-6-19/h1-2,7,10,13-15,19H,3-6,8-9H2/t13-,14+,15?
InChIKeyQKMJIVHSBQKPJL-YIONKMFJSA-N
XLogP2.00
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.34
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[[(1S,5R)-8-(2-hydroxyethyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzaldehyde?
The IUPAC name of 4-fluoro-2-[[(1S,5R)-8-(2-hydroxyethyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzaldehyde (CID 121333337) is 4-fluoro-2-[[(1S,5R)-8-(2-hydroxyethyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzaldehyde.
What is the SMILES notation for 4-fluoro-2-[[(1S,5R)-8-(2-hydroxyethyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzaldehyde?
The canonical SMILES for 4-fluoro-2-[[(1S,5R)-8-(2-hydroxyethyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzaldehyde is O=Cc1ccc(F)cc1OC1C[C@H]2CC[C@@H](C1)N2CCO.
What is the InChIKey of 4-fluoro-2-[[(1S,5R)-8-(2-hydroxyethyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzaldehyde?
The InChIKey is QKMJIVHSBQKPJL-YIONKMFJSA-N. The full InChI is InChI=1S/C16H20FNO3/c17-12-2-1-11(10-20)16(7-12)21-15-8-13-3-4-14(9-15)18(13)5-6-19/h1-2,7,10,13-15,19H,3-6,8-9H2/t13-,14+,15?.
What are the key properties of 4-fluoro-2-[[(1S,5R)-8-(2-hydroxyethyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzaldehyde?
4-fluoro-2-[[(1S,5R)-8-(2-hydroxyethyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzaldehyde has a molecular weight of 293.34 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[[(1S,5R)-8-(2-hydroxyethyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzaldehyde is sourced from PubChem (CID 121333337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).