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

C14H16FNO2 — CID 157021873

IUPAC4-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-2-fluorobenzaldehyde
SMILESO=Cc1ccc(OC2C[C@H]3CC[C@@H](C2)N3)cc1F
InChIInChI=1S/C14H16FNO2/c15-14-7-12(4-1-9(14)8-17)18-13-5-10-2-3-11(6-13)16-10/h1,4,7-8,10-11,13,16H,2-3,5-6H2/t10-,11+,13?
InChIKeyCLNIEZZHDGAYDH-QYJAPNMZSA-N
MW249.28 g/mol
LogP2.30
Rot. Bonds3

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

4-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-2-fluorobenzaldehyde (PubChem CID 157021873) has the molecular formula C14H16FNO2 and a molecular weight of 249.28 g/mol. Its IUPAC name is 4-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-2-fluorobenzaldehyde.

Molecular Properties

Compound Name4-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-2-fluorobenzaldehyde
PubChem CID157021873
Molecular FormulaC14H16FNO2
Molecular Weight249.28 g/mol
Exact Mass249.12
IUPAC Name4-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-2-fluorobenzaldehyde
SMILESO=Cc1ccc(OC2C[C@H]3CC[C@@H](C2)N3)cc1F
InChIInChI=1S/C14H16FNO2/c15-14-7-12(4-1-9(14)8-17)18-13-5-10-2-3-11(6-13)16-10/h1,4,7-8,10-11,13,16H,2-3,5-6H2/t10-,11+,13?
InChIKeyCLNIEZZHDGAYDH-QYJAPNMZSA-N
XLogP2.30
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.28
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-2-fluorobenzaldehyde?
The IUPAC name of 4-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-2-fluorobenzaldehyde (CID 157021873) is 4-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-2-fluorobenzaldehyde.
What is the SMILES notation for 4-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-2-fluorobenzaldehyde?
The canonical SMILES for 4-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-2-fluorobenzaldehyde is O=Cc1ccc(OC2C[C@H]3CC[C@@H](C2)N3)cc1F.
What is the InChIKey of 4-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-2-fluorobenzaldehyde?
The InChIKey is CLNIEZZHDGAYDH-QYJAPNMZSA-N. The full InChI is InChI=1S/C14H16FNO2/c15-14-7-12(4-1-9(14)8-17)18-13-5-10-2-3-11(6-13)16-10/h1,4,7-8,10-11,13,16H,2-3,5-6H2/t10-,11+,13?.
What are the key properties of 4-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-2-fluorobenzaldehyde?
4-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-2-fluorobenzaldehyde has a molecular weight of 249.28 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-2-fluorobenzaldehyde is sourced from PubChem (CID 157021873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).