3,3-difluoro-8-azabicyclo[3.2.1]octane-8-carbaldehyde

C8H11F2NO — CID 141341828

IUPAC3,3-difluoro-8-azabicyclo[3.2.1]octane-8-carbaldehyde
SMILESO=CN1C2CCC1CC(F)(F)C2
InChIInChI=1S/C8H11F2NO/c9-8(10)3-6-1-2-7(4-8)11(6)5-12/h5-7H,1-4H2
InChIKeySSVRAIRRNNFVBR-UHFFFAOYSA-N
MW175.18 g/mol
LogP1.40
Rot. Bonds1

About 3,3-difluoro-8-azabicyclo[3.2.1]octane-8-carbaldehyde

3,3-difluoro-8-azabicyclo[3.2.1]octane-8-carbaldehyde (PubChem CID 141341828) has the molecular formula C8H11F2NO and a molecular weight of 175.18 g/mol. Its IUPAC name is 3,3-difluoro-8-azabicyclo[3.2.1]octane-8-carbaldehyde.

Molecular Properties

Compound Name3,3-difluoro-8-azabicyclo[3.2.1]octane-8-carbaldehyde
PubChem CID141341828
Molecular FormulaC8H11F2NO
Molecular Weight175.18 g/mol
Exact Mass175.08
IUPAC Name3,3-difluoro-8-azabicyclo[3.2.1]octane-8-carbaldehyde
SMILESO=CN1C2CCC1CC(F)(F)C2
InChIInChI=1S/C8H11F2NO/c9-8(10)3-6-1-2-7(4-8)11(6)5-12/h5-7H,1-4H2
InChIKeySSVRAIRRNNFVBR-UHFFFAOYSA-N
XLogP1.40
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.18
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-8-azabicyclo[3.2.1]octane-8-carbaldehyde?
The IUPAC name of 3,3-difluoro-8-azabicyclo[3.2.1]octane-8-carbaldehyde (CID 141341828) is 3,3-difluoro-8-azabicyclo[3.2.1]octane-8-carbaldehyde.
What is the SMILES notation for 3,3-difluoro-8-azabicyclo[3.2.1]octane-8-carbaldehyde?
The canonical SMILES for 3,3-difluoro-8-azabicyclo[3.2.1]octane-8-carbaldehyde is O=CN1C2CCC1CC(F)(F)C2.
What is the InChIKey of 3,3-difluoro-8-azabicyclo[3.2.1]octane-8-carbaldehyde?
The InChIKey is SSVRAIRRNNFVBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F2NO/c9-8(10)3-6-1-2-7(4-8)11(6)5-12/h5-7H,1-4H2.
What are the key properties of 3,3-difluoro-8-azabicyclo[3.2.1]octane-8-carbaldehyde?
3,3-difluoro-8-azabicyclo[3.2.1]octane-8-carbaldehyde has a molecular weight of 175.18 g/mol, XLogP of 1.40, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-8-azabicyclo[3.2.1]octane-8-carbaldehyde is sourced from PubChem (CID 141341828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).