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

C9H14BrF2NO — CID 107140522

IUPAC3-[bromo(difluoro)methyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-ol
SMILESCN1C2CCC1CC(O)(C(F)(F)Br)C2
InChIInChI=1S/C9H14BrF2NO/c1-13-6-2-3-7(13)5-8(14,4-6)9(10,11)12/h6-7,14H,2-5H2,1H3
InChIKeyQJJNSXGYUOBESB-UHFFFAOYSA-N
MW270.12 g/mol
LogP1.96
Rot. Bonds1

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

3-[bromo(difluoro)methyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-ol (PubChem CID 107140522) has the molecular formula C9H14BrF2NO and a molecular weight of 270.12 g/mol. Its IUPAC name is 3-[bromo(difluoro)methyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name3-[bromo(difluoro)methyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-ol
PubChem CID107140522
Molecular FormulaC9H14BrF2NO
Molecular Weight270.12 g/mol
Exact Mass269.02
IUPAC Name3-[bromo(difluoro)methyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-ol
SMILESCN1C2CCC1CC(O)(C(F)(F)Br)C2
InChIInChI=1S/C9H14BrF2NO/c1-13-6-2-3-7(13)5-8(14,4-6)9(10,11)12/h6-7,14H,2-5H2,1H3
InChIKeyQJJNSXGYUOBESB-UHFFFAOYSA-N
XLogP1.96
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.12
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,8-Dimethyl-8-azabicyclo[3.2.1]octan-3-ol
CID 382572
(1R,5S)-3-hydroxy-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile
CID 10944366
3-Cyano-3-hydroxy-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octane
CID 18316935
3-Cyano-3-hydroxy-8-(2,2-difluoroethyl)-8-azabicyclo[3.2.1]octane
CID 18352160
3-(1,1-Difluoroethyl)-8-methanidyl-8-azoniabicyclo[3.2.1]octan-3-ol
CID 58123630
8-Methyl-3-(trifluoromethyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 61644733
8-[(2-Methylpropan-2-yl)oxymethyl]-3-(trifluoromethyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 146374927
3-(1,1-Difluoroethyl)-8-methanidyl-8-azabicyclo[3.2.1]octan-3-ol
CID 58123631
3-(Difluoromethyl)-8-methyl-8-azabicyclo[3.2.1]octan-3-ol
CID 80604649
3-[Bromo(difluoro)methyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 107140024
7-[bromo(difluoro)methyl]-2,3,5,6,8,8a-hexahydro-1H-indolizin-7-ol
CID 107140286
1-[bromo(difluoro)methyl]-3,5,6,7,8,8a-hexahydro-2H-indolizin-1-ol
CID 107140322

Frequently Asked Questions

What is the IUPAC name of 3-[bromo(difluoro)methyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-ol?
The IUPAC name of 3-[bromo(difluoro)methyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-ol (CID 107140522) is 3-[bromo(difluoro)methyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for 3-[bromo(difluoro)methyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for 3-[bromo(difluoro)methyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-ol is CN1C2CCC1CC(O)(C(F)(F)Br)C2.
What is the InChIKey of 3-[bromo(difluoro)methyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-ol?
The InChIKey is QJJNSXGYUOBESB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BrF2NO/c1-13-6-2-3-7(13)5-8(14,4-6)9(10,11)12/h6-7,14H,2-5H2,1H3.
What are the key properties of 3-[bromo(difluoro)methyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-ol?
3-[bromo(difluoro)methyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-ol has a molecular weight of 270.12 g/mol, XLogP of 1.96, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bromo(difluoro)methyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 107140522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).