2-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-4-fluorobenzaldehyde

C21H22FNO — CID 20513796

IUPAC2-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-4-fluorobenzaldehyde
SMILESO=Cc1ccc(F)cc1C1CC2CCC(C1)N2Cc1ccccc1
InChIInChI=1S/C21H22FNO/c22-18-7-6-16(14-24)21(12-18)17-10-19-8-9-20(11-17)23(19)13-15-4-2-1-3-5-15/h1-7,12,14,17,19-20H,8-11,13H2
InChIKeyHMACDPOPNCKABU-UHFFFAOYSA-N
MW323.41 g/mol
LogP4.55
Rot. Bonds4

About 2-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-4-fluorobenzaldehyde

2-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-4-fluorobenzaldehyde (PubChem CID 20513796) has the molecular formula C21H22FNO and a molecular weight of 323.41 g/mol. Its IUPAC name is 2-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-4-fluorobenzaldehyde.

Molecular Properties

Compound Name2-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-4-fluorobenzaldehyde
PubChem CID20513796
Molecular FormulaC21H22FNO
Molecular Weight323.41 g/mol
Exact Mass323.17
IUPAC Name2-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-4-fluorobenzaldehyde
SMILESO=Cc1ccc(F)cc1C1CC2CCC(C1)N2Cc1ccccc1
InChIInChI=1S/C21H22FNO/c22-18-7-6-16(14-24)21(12-18)17-10-19-8-9-20(11-17)23(19)13-15-4-2-1-3-5-15/h1-7,12,14,17,19-20H,8-11,13H2
InChIKeyHMACDPOPNCKABU-UHFFFAOYSA-N
XLogP4.55
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-4-fluorobenzaldehyde?
The IUPAC name of 2-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-4-fluorobenzaldehyde (CID 20513796) is 2-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-4-fluorobenzaldehyde.
What is the SMILES notation for 2-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-4-fluorobenzaldehyde?
The canonical SMILES for 2-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-4-fluorobenzaldehyde is O=Cc1ccc(F)cc1C1CC2CCC(C1)N2Cc1ccccc1.
What is the InChIKey of 2-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-4-fluorobenzaldehyde?
The InChIKey is HMACDPOPNCKABU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FNO/c22-18-7-6-16(14-24)21(12-18)17-10-19-8-9-20(11-17)23(19)13-15-4-2-1-3-5-15/h1-7,12,14,17,19-20H,8-11,13H2.
What are the key properties of 2-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-4-fluorobenzaldehyde?
2-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-4-fluorobenzaldehyde has a molecular weight of 323.41 g/mol, XLogP of 4.55, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-4-fluorobenzaldehyde is sourced from PubChem (CID 20513796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).