3-fluoro-4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)benzaldehyde

C14H16FNO2 — CID 55237601

IUPAC3-fluoro-4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)benzaldehyde
SMILESO=Cc1ccc(N2C3CCC2CC(O)C3)c(F)c1
InChIInChI=1S/C14H16FNO2/c15-13-5-9(8-17)1-4-14(13)16-10-2-3-11(16)7-12(18)6-10/h1,4-5,8,10-12,18H,2-3,6-7H2
InChIKeyDKRKBJOGZDECBV-UHFFFAOYSA-N
MW249.28 g/mol
LogP2.13
Rot. Bonds2

About 3-fluoro-4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)benzaldehyde

3-fluoro-4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)benzaldehyde (PubChem CID 55237601) has the molecular formula C14H16FNO2 and a molecular weight of 249.28 g/mol. Its IUPAC name is 3-fluoro-4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)benzaldehyde.

Molecular Properties

Compound Name3-fluoro-4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)benzaldehyde
PubChem CID55237601
Molecular FormulaC14H16FNO2
Molecular Weight249.28 g/mol
Exact Mass249.12
IUPAC Name3-fluoro-4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)benzaldehyde
SMILESO=Cc1ccc(N2C3CCC2CC(O)C3)c(F)c1
InChIInChI=1S/C14H16FNO2/c15-13-5-9(8-17)1-4-14(13)16-10-2-3-11(16)7-12(18)6-10/h1,4-5,8,10-12,18H,2-3,6-7H2
InChIKeyDKRKBJOGZDECBV-UHFFFAOYSA-N
XLogP2.13
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.28
LogP ≤ 52.13
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 3-fluoro-4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)benzaldehyde?
The IUPAC name of 3-fluoro-4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)benzaldehyde (CID 55237601) is 3-fluoro-4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)benzaldehyde.
What is the SMILES notation for 3-fluoro-4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)benzaldehyde?
The canonical SMILES for 3-fluoro-4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)benzaldehyde is O=Cc1ccc(N2C3CCC2CC(O)C3)c(F)c1.
What is the InChIKey of 3-fluoro-4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)benzaldehyde?
The InChIKey is DKRKBJOGZDECBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO2/c15-13-5-9(8-17)1-4-14(13)16-10-2-3-11(16)7-12(18)6-10/h1,4-5,8,10-12,18H,2-3,6-7H2.
What are the key properties of 3-fluoro-4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)benzaldehyde?
3-fluoro-4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)benzaldehyde has a molecular weight of 249.28 g/mol, XLogP of 2.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)benzaldehyde is sourced from PubChem (CID 55237601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).