(8-benzyl-7,7-difluoro-8-azabicyclo[3.2.1]octan-2-yl) acetate

C16H19F2NO2 — CID 130410916

IUPAC(8-benzyl-7,7-difluoro-8-azabicyclo[3.2.1]octan-2-yl) acetate
SMILESCC(=O)OC1CCC2CC(F)(F)C1N2Cc1ccccc1
InChIInChI=1S/C16H19F2NO2/c1-11(20)21-14-8-7-13-9-16(17,18)15(14)19(13)10-12-5-3-2-4-6-12/h2-6,13-15H,7-10H2,1H3
InChIKeyCOPARCLIJVHYBX-UHFFFAOYSA-N
MW295.33 g/mol
LogP2.99
Rot. Bonds3

About (8-benzyl-7,7-difluoro-8-azabicyclo[3.2.1]octan-2-yl) acetate

(8-benzyl-7,7-difluoro-8-azabicyclo[3.2.1]octan-2-yl) acetate (PubChem CID 130410916) has the molecular formula C16H19F2NO2 and a molecular weight of 295.33 g/mol. Its IUPAC name is (8-benzyl-7,7-difluoro-8-azabicyclo[3.2.1]octan-2-yl) acetate.

Molecular Properties

Compound Name(8-benzyl-7,7-difluoro-8-azabicyclo[3.2.1]octan-2-yl) acetate
PubChem CID130410916
Molecular FormulaC16H19F2NO2
Molecular Weight295.33 g/mol
Exact Mass295.14
IUPAC Name(8-benzyl-7,7-difluoro-8-azabicyclo[3.2.1]octan-2-yl) acetate
SMILESCC(=O)OC1CCC2CC(F)(F)C1N2Cc1ccccc1
InChIInChI=1S/C16H19F2NO2/c1-11(20)21-14-8-7-13-9-16(17,18)15(14)19(13)10-12-5-3-2-4-6-12/h2-6,13-15H,7-10H2,1H3
InChIKeyCOPARCLIJVHYBX-UHFFFAOYSA-N
XLogP2.99
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.33
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (8-benzyl-7,7-difluoro-8-azabicyclo[3.2.1]octan-2-yl) acetate?
The IUPAC name of (8-benzyl-7,7-difluoro-8-azabicyclo[3.2.1]octan-2-yl) acetate (CID 130410916) is (8-benzyl-7,7-difluoro-8-azabicyclo[3.2.1]octan-2-yl) acetate.
What is the SMILES notation for (8-benzyl-7,7-difluoro-8-azabicyclo[3.2.1]octan-2-yl) acetate?
The canonical SMILES for (8-benzyl-7,7-difluoro-8-azabicyclo[3.2.1]octan-2-yl) acetate is CC(=O)OC1CCC2CC(F)(F)C1N2Cc1ccccc1.
What is the InChIKey of (8-benzyl-7,7-difluoro-8-azabicyclo[3.2.1]octan-2-yl) acetate?
The InChIKey is COPARCLIJVHYBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2NO2/c1-11(20)21-14-8-7-13-9-16(17,18)15(14)19(13)10-12-5-3-2-4-6-12/h2-6,13-15H,7-10H2,1H3.
What are the key properties of (8-benzyl-7,7-difluoro-8-azabicyclo[3.2.1]octan-2-yl) acetate?
(8-benzyl-7,7-difluoro-8-azabicyclo[3.2.1]octan-2-yl) acetate has a molecular weight of 295.33 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8-benzyl-7,7-difluoro-8-azabicyclo[3.2.1]octan-2-yl) acetate is sourced from PubChem (CID 130410916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).