3,3-difluoro-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propan-1-ol;hydrochloride

C9H16ClF2NO2 — CID 129320107

IUPAC3,3-difluoro-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propan-1-ol;hydrochloride
SMILESCl.OCCC(F)(F)N1CC2CCC(C1)O2
InChIInChI=1S/C9H15F2NO2.ClH/c10-9(11,3-4-13)12-5-7-1-2-8(6-12)14-7;/h7-8,13H,1-6H2;1H
InChIKeyNVQXQZKPFQJMPB-UHFFFAOYSA-N
MW243.68 g/mol
LogP1.25
Rot. Bonds3

About 3,3-difluoro-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propan-1-ol;hydrochloride

3,3-difluoro-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propan-1-ol;hydrochloride (PubChem CID 129320107) has the molecular formula C9H16ClF2NO2 and a molecular weight of 243.68 g/mol. Its IUPAC name is 3,3-difluoro-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propan-1-ol;hydrochloride.

Molecular Properties

Compound Name3,3-difluoro-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propan-1-ol;hydrochloride
PubChem CID129320107
Molecular FormulaC9H16ClF2NO2
Molecular Weight243.68 g/mol
Exact Mass243.08
IUPAC Name3,3-difluoro-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propan-1-ol;hydrochloride
SMILESCl.OCCC(F)(F)N1CC2CCC(C1)O2
InChIInChI=1S/C9H15F2NO2.ClH/c10-9(11,3-4-13)12-5-7-1-2-8(6-12)14-7;/h7-8,13H,1-6H2;1H
InChIKeyNVQXQZKPFQJMPB-UHFFFAOYSA-N
XLogP1.25
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.68
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze 3,3-difluoro-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propan-1-ol;hydrochloride with MolForge

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Related Compounds

2-{8-Oxa-3-azabicyclo[3.2.1]octan-3-yl}ethan-1-ol hydrochloride
CID 137964486
2-{8-Oxa-3-azabicyclo[3.2.1]octan-3-yl}ethan-1-ol
CID 66370951
1,1,1-Trifluoro-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propan-2-ol
CID 66371927
[(2R)-1-[2,2,2-trifluoro-1-(oxolan-2-yl)ethyl]piperidin-2-yl]methanol
CID 109993110
1-[2,2,2-Trifluoro-1-(oxolan-2-yl)ethyl]piperidin-4-ol
CID 111432870
1-Fluoro-3-{8-oxa-3-azabicyclo[3.2.1]octan-3-yl}propan-2-ol
CID 127008570
3,3-Difluoro-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propan-1-ol
CID 129320108
3-(2,2-Difluoroethyl)-8-oxa-3-azabicyclo[3.2.1]octane
CID 130674347
3-(8-Oxa-3-azabicyclo[3.2.1]octan-3-yl)propan-1-ol
CID 57473477
1-(8-Oxa-3-azabicyclo[3.2.1]octan-3-yl)propan-1-ol
CID 91014588
Ethane;2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethanol
CID 144400246
2-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]propane-1,3-diol
CID 155146439

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propan-1-ol;hydrochloride?
The IUPAC name of 3,3-difluoro-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propan-1-ol;hydrochloride (CID 129320107) is 3,3-difluoro-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propan-1-ol;hydrochloride.
What is the SMILES notation for 3,3-difluoro-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propan-1-ol;hydrochloride?
The canonical SMILES for 3,3-difluoro-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propan-1-ol;hydrochloride is Cl.OCCC(F)(F)N1CC2CCC(C1)O2.
What is the InChIKey of 3,3-difluoro-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propan-1-ol;hydrochloride?
The InChIKey is NVQXQZKPFQJMPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F2NO2.ClH/c10-9(11,3-4-13)12-5-7-1-2-8(6-12)14-7;/h7-8,13H,1-6H2;1H.
What are the key properties of 3,3-difluoro-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propan-1-ol;hydrochloride?
3,3-difluoro-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propan-1-ol;hydrochloride has a molecular weight of 243.68 g/mol, XLogP of 1.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propan-1-ol;hydrochloride is sourced from PubChem (CID 129320107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).