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

C13H14ClF2NO — CID 66393291

IUPAC3-[4-(chloromethyl)-2,6-difluorophenyl]-8-oxa-3-azabicyclo[3.2.1]octane
SMILESFc1cc(CCl)cc(F)c1N1CC2CCC(C1)O2
InChIInChI=1S/C13H14ClF2NO/c14-5-8-3-11(15)13(12(16)4-8)17-6-9-1-2-10(7-17)18-9/h3-4,9-10H,1-2,5-7H2
InChIKeyIAAFJBDFSWQIDU-UHFFFAOYSA-N
MW273.71 g/mol
LogP3.07
Rot. Bonds2

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

3-[4-(chloromethyl)-2,6-difluorophenyl]-8-oxa-3-azabicyclo[3.2.1]octane (PubChem CID 66393291) has the molecular formula C13H14ClF2NO and a molecular weight of 273.71 g/mol. Its IUPAC name is 3-[4-(chloromethyl)-2,6-difluorophenyl]-8-oxa-3-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-[4-(chloromethyl)-2,6-difluorophenyl]-8-oxa-3-azabicyclo[3.2.1]octane
PubChem CID66393291
Molecular FormulaC13H14ClF2NO
Molecular Weight273.71 g/mol
Exact Mass273.07
IUPAC Name3-[4-(chloromethyl)-2,6-difluorophenyl]-8-oxa-3-azabicyclo[3.2.1]octane
SMILESFc1cc(CCl)cc(F)c1N1CC2CCC(C1)O2
InChIInChI=1S/C13H14ClF2NO/c14-5-8-3-11(15)13(12(16)4-8)17-6-9-1-2-10(7-17)18-9/h3-4,9-10H,1-2,5-7H2
InChIKeyIAAFJBDFSWQIDU-UHFFFAOYSA-N
XLogP3.07
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.71
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(chloromethyl)-2,6-difluorophenyl]-8-oxa-3-azabicyclo[3.2.1]octane?
The IUPAC name of 3-[4-(chloromethyl)-2,6-difluorophenyl]-8-oxa-3-azabicyclo[3.2.1]octane (CID 66393291) is 3-[4-(chloromethyl)-2,6-difluorophenyl]-8-oxa-3-azabicyclo[3.2.1]octane.
What is the SMILES notation for 3-[4-(chloromethyl)-2,6-difluorophenyl]-8-oxa-3-azabicyclo[3.2.1]octane?
The canonical SMILES for 3-[4-(chloromethyl)-2,6-difluorophenyl]-8-oxa-3-azabicyclo[3.2.1]octane is Fc1cc(CCl)cc(F)c1N1CC2CCC(C1)O2.
What is the InChIKey of 3-[4-(chloromethyl)-2,6-difluorophenyl]-8-oxa-3-azabicyclo[3.2.1]octane?
The InChIKey is IAAFJBDFSWQIDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClF2NO/c14-5-8-3-11(15)13(12(16)4-8)17-6-9-1-2-10(7-17)18-9/h3-4,9-10H,1-2,5-7H2.
What are the key properties of 3-[4-(chloromethyl)-2,6-difluorophenyl]-8-oxa-3-azabicyclo[3.2.1]octane?
3-[4-(chloromethyl)-2,6-difluorophenyl]-8-oxa-3-azabicyclo[3.2.1]octane has a molecular weight of 273.71 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(chloromethyl)-2,6-difluorophenyl]-8-oxa-3-azabicyclo[3.2.1]octane is sourced from PubChem (CID 66393291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).