5-chloro-4-fluoro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)aniline

C12H14ClFN2O — CID 66393835

IUPAC5-chloro-4-fluoro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)aniline
SMILESNc1cc(Cl)c(F)cc1N1CC2CCC(C1)O2
InChIInChI=1S/C12H14ClFN2O/c13-9-3-11(15)12(4-10(9)14)16-5-7-1-2-8(6-16)17-7/h3-4,7-8H,1-2,5-6,15H2
InChIKeyMABFSBAGHRNPLS-UHFFFAOYSA-N
MW256.71 g/mol
LogP2.43
Rot. Bonds1

About 5-chloro-4-fluoro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)aniline

5-chloro-4-fluoro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)aniline (PubChem CID 66393835) has the molecular formula C12H14ClFN2O and a molecular weight of 256.71 g/mol. Its IUPAC name is 5-chloro-4-fluoro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)aniline.

Molecular Properties

Compound Name5-chloro-4-fluoro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)aniline
PubChem CID66393835
Molecular FormulaC12H14ClFN2O
Molecular Weight256.71 g/mol
Exact Mass256.08
IUPAC Name5-chloro-4-fluoro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)aniline
SMILESNc1cc(Cl)c(F)cc1N1CC2CCC(C1)O2
InChIInChI=1S/C12H14ClFN2O/c13-9-3-11(15)12(4-10(9)14)16-5-7-1-2-8(6-16)17-7/h3-4,7-8H,1-2,5-6,15H2
InChIKeyMABFSBAGHRNPLS-UHFFFAOYSA-N
XLogP2.43
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.71
LogP ≤ 52.43
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-chloro-4-fluoro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)aniline?
The IUPAC name of 5-chloro-4-fluoro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)aniline (CID 66393835) is 5-chloro-4-fluoro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)aniline.
What is the SMILES notation for 5-chloro-4-fluoro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)aniline?
The canonical SMILES for 5-chloro-4-fluoro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)aniline is Nc1cc(Cl)c(F)cc1N1CC2CCC(C1)O2.
What is the InChIKey of 5-chloro-4-fluoro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)aniline?
The InChIKey is MABFSBAGHRNPLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFN2O/c13-9-3-11(15)12(4-10(9)14)16-5-7-1-2-8(6-16)17-7/h3-4,7-8H,1-2,5-6,15H2.
What are the key properties of 5-chloro-4-fluoro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)aniline?
5-chloro-4-fluoro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)aniline has a molecular weight of 256.71 g/mol, XLogP of 2.43, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-fluoro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)aniline is sourced from PubChem (CID 66393835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).