5-(difluoromethoxy)-11-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene;hydrochloride

C13H16ClF2NO — CID 18415731

IUPAC5-(difluoromethoxy)-11-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene;hydrochloride
SMILESCl.FC(F)Oc1ccc2c(c1)CC1CNCC2C1
InChIInChI=1S/C13H15F2NO.ClH/c14-13(15)17-11-1-2-12-9(5-11)3-8-4-10(12)7-16-6-8;/h1-2,5,8,10,13,16H,3-4,6-7H2;1H
InChIKeyXFHOHCSORCMVGC-UHFFFAOYSA-N
MW275.73 g/mol
LogP2.96
Rot. Bonds2

About 5-(difluoromethoxy)-11-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene;hydrochloride

5-(difluoromethoxy)-11-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene;hydrochloride (PubChem CID 18415731) has the molecular formula C13H16ClF2NO and a molecular weight of 275.73 g/mol. Its IUPAC name is 5-(difluoromethoxy)-11-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene;hydrochloride.

Molecular Properties

Compound Name5-(difluoromethoxy)-11-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene;hydrochloride
PubChem CID18415731
Molecular FormulaC13H16ClF2NO
Molecular Weight275.73 g/mol
Exact Mass275.09
IUPAC Name5-(difluoromethoxy)-11-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene;hydrochloride
SMILESCl.FC(F)Oc1ccc2c(c1)CC1CNCC2C1
InChIInChI=1S/C13H15F2NO.ClH/c14-13(15)17-11-1-2-12-9(5-11)3-8-4-10(12)7-16-6-8;/h1-2,5,8,10,13,16H,3-4,6-7H2;1H
InChIKeyXFHOHCSORCMVGC-UHFFFAOYSA-N
XLogP2.96
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.73
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethoxy)-11-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene;hydrochloride?
The IUPAC name of 5-(difluoromethoxy)-11-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene;hydrochloride (CID 18415731) is 5-(difluoromethoxy)-11-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene;hydrochloride.
What is the SMILES notation for 5-(difluoromethoxy)-11-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene;hydrochloride?
The canonical SMILES for 5-(difluoromethoxy)-11-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene;hydrochloride is Cl.FC(F)Oc1ccc2c(c1)CC1CNCC2C1.
What is the InChIKey of 5-(difluoromethoxy)-11-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene;hydrochloride?
The InChIKey is XFHOHCSORCMVGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2NO.ClH/c14-13(15)17-11-1-2-12-9(5-11)3-8-4-10(12)7-16-6-8;/h1-2,5,8,10,13,16H,3-4,6-7H2;1H.
What are the key properties of 5-(difluoromethoxy)-11-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene;hydrochloride?
5-(difluoromethoxy)-11-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene;hydrochloride has a molecular weight of 275.73 g/mol, XLogP of 2.96, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethoxy)-11-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene;hydrochloride is sourced from PubChem (CID 18415731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).