5-fluoro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)aniline

C12H15FN2O — CID 66393629

IUPAC5-fluoro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)aniline
SMILESNc1cc(F)ccc1N1CC2CCC(C1)O2
InChIInChI=1S/C12H15FN2O/c13-8-1-4-12(11(14)5-8)15-6-9-2-3-10(7-15)16-9/h1,4-5,9-10H,2-3,6-7,14H2
InChIKeyBUECKSCVMGUSGW-UHFFFAOYSA-N
MW222.26 g/mol
LogP1.78
Rot. Bonds1

About 5-fluoro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)aniline

5-fluoro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)aniline (PubChem CID 66393629) has the molecular formula C12H15FN2O and a molecular weight of 222.26 g/mol. Its IUPAC name is 5-fluoro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)aniline.

Molecular Properties

Compound Name5-fluoro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)aniline
PubChem CID66393629
Molecular FormulaC12H15FN2O
Molecular Weight222.26 g/mol
Exact Mass222.12
IUPAC Name5-fluoro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)aniline
SMILESNc1cc(F)ccc1N1CC2CCC(C1)O2
InChIInChI=1S/C12H15FN2O/c13-8-1-4-12(11(14)5-8)15-6-9-2-3-10(7-15)16-9/h1,4-5,9-10H,2-3,6-7,14H2
InChIKeyBUECKSCVMGUSGW-UHFFFAOYSA-N
XLogP1.78
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.26
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)aniline?
The IUPAC name of 5-fluoro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)aniline (CID 66393629) is 5-fluoro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)aniline.
What is the SMILES notation for 5-fluoro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)aniline?
The canonical SMILES for 5-fluoro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)aniline is Nc1cc(F)ccc1N1CC2CCC(C1)O2.
What is the InChIKey of 5-fluoro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)aniline?
The InChIKey is BUECKSCVMGUSGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O/c13-8-1-4-12(11(14)5-8)15-6-9-2-3-10(7-15)16-9/h1,4-5,9-10H,2-3,6-7,14H2.
What are the key properties of 5-fluoro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)aniline?
5-fluoro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)aniline has a molecular weight of 222.26 g/mol, XLogP of 1.78, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)aniline is sourced from PubChem (CID 66393629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).