3-fluoro-4-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]aniline

C14H19FN2O — CID 19627257

IUPAC3-fluoro-4-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]aniline
SMILESCN1[C@@H]2CC[C@H]1CC(Oc1ccc(N)cc1F)C2
InChIInChI=1S/C14H19FN2O/c1-17-10-3-4-11(17)8-12(7-10)18-14-5-2-9(16)6-13(14)15/h2,5-6,10-12H,3-4,7-8,16H2,1H3/t10-,11+,12?
InChIKeyUUBRFITYUAFQGX-FOSCPWQOSA-N
MW250.32 g/mol
LogP2.41
Rot. Bonds2

About 3-fluoro-4-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]aniline

3-fluoro-4-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]aniline (PubChem CID 19627257) has the molecular formula C14H19FN2O and a molecular weight of 250.32 g/mol. Its IUPAC name is 3-fluoro-4-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]aniline.

Molecular Properties

Compound Name3-fluoro-4-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]aniline
PubChem CID19627257
Molecular FormulaC14H19FN2O
Molecular Weight250.32 g/mol
Exact Mass250.15
IUPAC Name3-fluoro-4-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]aniline
SMILESCN1[C@@H]2CC[C@H]1CC(Oc1ccc(N)cc1F)C2
InChIInChI=1S/C14H19FN2O/c1-17-10-3-4-11(17)8-12(7-10)18-14-5-2-9(16)6-13(14)15/h2,5-6,10-12H,3-4,7-8,16H2,1H3/t10-,11+,12?
InChIKeyUUBRFITYUAFQGX-FOSCPWQOSA-N
XLogP2.41
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 52.41
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 3-fluoro-4-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]aniline?
The IUPAC name of 3-fluoro-4-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]aniline (CID 19627257) is 3-fluoro-4-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]aniline.
What is the SMILES notation for 3-fluoro-4-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]aniline?
The canonical SMILES for 3-fluoro-4-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]aniline is CN1[C@@H]2CC[C@H]1CC(Oc1ccc(N)cc1F)C2.
What is the InChIKey of 3-fluoro-4-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]aniline?
The InChIKey is UUBRFITYUAFQGX-FOSCPWQOSA-N. The full InChI is InChI=1S/C14H19FN2O/c1-17-10-3-4-11(17)8-12(7-10)18-14-5-2-9(16)6-13(14)15/h2,5-6,10-12H,3-4,7-8,16H2,1H3/t10-,11+,12?.
What are the key properties of 3-fluoro-4-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]aniline?
3-fluoro-4-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]aniline has a molecular weight of 250.32 g/mol, XLogP of 2.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]aniline is sourced from PubChem (CID 19627257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).