3-[bromo(difluoro)methyl]-8-azabicyclo[3.2.1]octan-3-ol

C8H12BrF2NO — CID 107140024

IUPAC3-[bromo(difluoro)methyl]-8-azabicyclo[3.2.1]octan-3-ol
SMILESOC1(C(F)(F)Br)CC2CCC(C1)N2
InChIInChI=1S/C8H12BrF2NO/c9-8(10,11)7(13)3-5-1-2-6(4-7)12-5/h5-6,12-13H,1-4H2
InChIKeyUKIWYIYBPRVXKV-UHFFFAOYSA-N
MW256.09 g/mol
LogP1.62
Rot. Bonds1

About 3-[bromo(difluoro)methyl]-8-azabicyclo[3.2.1]octan-3-ol

3-[bromo(difluoro)methyl]-8-azabicyclo[3.2.1]octan-3-ol (PubChem CID 107140024) has the molecular formula C8H12BrF2NO and a molecular weight of 256.09 g/mol. Its IUPAC name is 3-[bromo(difluoro)methyl]-8-azabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name3-[bromo(difluoro)methyl]-8-azabicyclo[3.2.1]octan-3-ol
PubChem CID107140024
Molecular FormulaC8H12BrF2NO
Molecular Weight256.09 g/mol
Exact Mass255.01
IUPAC Name3-[bromo(difluoro)methyl]-8-azabicyclo[3.2.1]octan-3-ol
SMILESOC1(C(F)(F)Br)CC2CCC(C1)N2
InChIInChI=1S/C8H12BrF2NO/c9-8(10,11)7(13)3-5-1-2-6(4-7)12-5/h5-6,12-13H,1-4H2
InChIKeyUKIWYIYBPRVXKV-UHFFFAOYSA-N
XLogP1.62
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.09
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[bromo(difluoro)methyl]-8-azabicyclo[3.2.1]octan-3-ol?
The IUPAC name of 3-[bromo(difluoro)methyl]-8-azabicyclo[3.2.1]octan-3-ol (CID 107140024) is 3-[bromo(difluoro)methyl]-8-azabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for 3-[bromo(difluoro)methyl]-8-azabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for 3-[bromo(difluoro)methyl]-8-azabicyclo[3.2.1]octan-3-ol is OC1(C(F)(F)Br)CC2CCC(C1)N2.
What is the InChIKey of 3-[bromo(difluoro)methyl]-8-azabicyclo[3.2.1]octan-3-ol?
The InChIKey is UKIWYIYBPRVXKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BrF2NO/c9-8(10,11)7(13)3-5-1-2-6(4-7)12-5/h5-6,12-13H,1-4H2.
What are the key properties of 3-[bromo(difluoro)methyl]-8-azabicyclo[3.2.1]octan-3-ol?
3-[bromo(difluoro)methyl]-8-azabicyclo[3.2.1]octan-3-ol has a molecular weight of 256.09 g/mol, XLogP of 1.62, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bromo(difluoro)methyl]-8-azabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 107140024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).