3-(4-chloro-2,6-difluorophenyl)-8-azabicyclo[3.2.1]octane

C13H14ClF2N — CID 24904392

IUPAC3-(4-chloro-2,6-difluorophenyl)-8-azabicyclo[3.2.1]octane
SMILESFc1cc(Cl)cc(F)c1C1CC2CCC(C1)N2
InChIInChI=1S/C13H14ClF2N/c14-8-5-11(15)13(12(16)6-8)7-3-9-1-2-10(4-7)17-9/h5-7,9-10,17H,1-4H2
InChIKeyAXHWQURNPYITFD-UHFFFAOYSA-N
MW257.71 g/mol
LogP3.62
Rot. Bonds1

About 3-(4-chloro-2,6-difluorophenyl)-8-azabicyclo[3.2.1]octane

3-(4-chloro-2,6-difluorophenyl)-8-azabicyclo[3.2.1]octane (PubChem CID 24904392) has the molecular formula C13H14ClF2N and a molecular weight of 257.71 g/mol. Its IUPAC name is 3-(4-chloro-2,6-difluorophenyl)-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-(4-chloro-2,6-difluorophenyl)-8-azabicyclo[3.2.1]octane
PubChem CID24904392
Molecular FormulaC13H14ClF2N
Molecular Weight257.71 g/mol
Exact Mass257.08
IUPAC Name3-(4-chloro-2,6-difluorophenyl)-8-azabicyclo[3.2.1]octane
SMILESFc1cc(Cl)cc(F)c1C1CC2CCC(C1)N2
InChIInChI=1S/C13H14ClF2N/c14-8-5-11(15)13(12(16)6-8)7-3-9-1-2-10(4-7)17-9/h5-7,9-10,17H,1-4H2
InChIKeyAXHWQURNPYITFD-UHFFFAOYSA-N
XLogP3.62
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.71
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2,6-difluorophenyl)-8-azabicyclo[3.2.1]octane?
The IUPAC name of 3-(4-chloro-2,6-difluorophenyl)-8-azabicyclo[3.2.1]octane (CID 24904392) is 3-(4-chloro-2,6-difluorophenyl)-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for 3-(4-chloro-2,6-difluorophenyl)-8-azabicyclo[3.2.1]octane?
The canonical SMILES for 3-(4-chloro-2,6-difluorophenyl)-8-azabicyclo[3.2.1]octane is Fc1cc(Cl)cc(F)c1C1CC2CCC(C1)N2.
What is the InChIKey of 3-(4-chloro-2,6-difluorophenyl)-8-azabicyclo[3.2.1]octane?
The InChIKey is AXHWQURNPYITFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClF2N/c14-8-5-11(15)13(12(16)6-8)7-3-9-1-2-10(4-7)17-9/h5-7,9-10,17H,1-4H2.
What are the key properties of 3-(4-chloro-2,6-difluorophenyl)-8-azabicyclo[3.2.1]octane?
3-(4-chloro-2,6-difluorophenyl)-8-azabicyclo[3.2.1]octane has a molecular weight of 257.71 g/mol, XLogP of 3.62, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2,6-difluorophenyl)-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 24904392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).