3-(1,1-difluoroethyl)-8-methanidyl-8-azoniabicyclo[3.2.1]octan-3-ol

C10H17F2NO — CID 58123630

IUPAC3-(1,1-difluoroethyl)-8-methanidyl-8-azoniabicyclo[3.2.1]octan-3-ol
SMILES[CH2-][NH+]1C2CCC1CC(O)(C(C)(F)F)C2
InChIInChI=1S/C10H17F2NO/c1-9(11,12)10(14)5-7-3-4-8(6-10)13(7)2/h7-8,13-14H,2-6H2,1H3
InChIKeyQEJVCSPYAAAHBX-UHFFFAOYSA-N
MW205.25 g/mol
LogP0.37
Rot. Bonds1

About 3-(1,1-difluoroethyl)-8-methanidyl-8-azoniabicyclo[3.2.1]octan-3-ol

3-(1,1-difluoroethyl)-8-methanidyl-8-azoniabicyclo[3.2.1]octan-3-ol (PubChem CID 58123630) has the molecular formula C10H17F2NO and a molecular weight of 205.25 g/mol. Its IUPAC name is 3-(1,1-difluoroethyl)-8-methanidyl-8-azoniabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name3-(1,1-difluoroethyl)-8-methanidyl-8-azoniabicyclo[3.2.1]octan-3-ol
PubChem CID58123630
Molecular FormulaC10H17F2NO
Molecular Weight205.25 g/mol
Exact Mass205.13
IUPAC Name3-(1,1-difluoroethyl)-8-methanidyl-8-azoniabicyclo[3.2.1]octan-3-ol
SMILES[CH2-][NH+]1C2CCC1CC(O)(C(C)(F)F)C2
InChIInChI=1S/C10H17F2NO/c1-9(11,12)10(14)5-7-3-4-8(6-10)13(7)2/h7-8,13-14H,2-6H2,1H3
InChIKeyQEJVCSPYAAAHBX-UHFFFAOYSA-N
XLogP0.37
TPSA24.67 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.25
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1-difluoroethyl)-8-methanidyl-8-azoniabicyclo[3.2.1]octan-3-ol?
The IUPAC name of 3-(1,1-difluoroethyl)-8-methanidyl-8-azoniabicyclo[3.2.1]octan-3-ol (CID 58123630) is 3-(1,1-difluoroethyl)-8-methanidyl-8-azoniabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for 3-(1,1-difluoroethyl)-8-methanidyl-8-azoniabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for 3-(1,1-difluoroethyl)-8-methanidyl-8-azoniabicyclo[3.2.1]octan-3-ol is [CH2-][NH+]1C2CCC1CC(O)(C(C)(F)F)C2.
What is the InChIKey of 3-(1,1-difluoroethyl)-8-methanidyl-8-azoniabicyclo[3.2.1]octan-3-ol?
The InChIKey is QEJVCSPYAAAHBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F2NO/c1-9(11,12)10(14)5-7-3-4-8(6-10)13(7)2/h7-8,13-14H,2-6H2,1H3.
What are the key properties of 3-(1,1-difluoroethyl)-8-methanidyl-8-azoniabicyclo[3.2.1]octan-3-ol?
3-(1,1-difluoroethyl)-8-methanidyl-8-azoniabicyclo[3.2.1]octan-3-ol has a molecular weight of 205.25 g/mol, XLogP of 0.37, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-difluoroethyl)-8-methanidyl-8-azoniabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 58123630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).