3-fluoro-4-[[(1R,5S)-8-(2-methoxyethyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]aniline

C16H23FN2O2 — CID 66879478

IUPAC3-fluoro-4-[[(1R,5S)-8-(2-methoxyethyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]aniline
SMILESCOCCN1[C@@H]2CC[C@H]1CC(Oc1ccc(N)cc1F)C2
InChIInChI=1S/C16H23FN2O2/c1-20-7-6-19-12-3-4-13(19)10-14(9-12)21-16-5-2-11(18)8-15(16)17/h2,5,8,12-14H,3-4,6-7,9-10,18H2,1H3/t12-,13+,14?
InChIKeyJXXLIYGHBZXADH-PBWFPOADSA-N
MW294.37 g/mol
LogP2.43
Rot. Bonds5

About 3-fluoro-4-[[(1R,5S)-8-(2-methoxyethyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]aniline

3-fluoro-4-[[(1R,5S)-8-(2-methoxyethyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]aniline (PubChem CID 66879478) has the molecular formula C16H23FN2O2 and a molecular weight of 294.37 g/mol. Its IUPAC name is 3-fluoro-4-[[(1R,5S)-8-(2-methoxyethyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]aniline.

Molecular Properties

Compound Name3-fluoro-4-[[(1R,5S)-8-(2-methoxyethyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]aniline
PubChem CID66879478
Molecular FormulaC16H23FN2O2
Molecular Weight294.37 g/mol
Exact Mass294.17
IUPAC Name3-fluoro-4-[[(1R,5S)-8-(2-methoxyethyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]aniline
SMILESCOCCN1[C@@H]2CC[C@H]1CC(Oc1ccc(N)cc1F)C2
InChIInChI=1S/C16H23FN2O2/c1-20-7-6-19-12-3-4-13(19)10-14(9-12)21-16-5-2-11(18)8-15(16)17/h2,5,8,12-14H,3-4,6-7,9-10,18H2,1H3/t12-,13+,14?
InChIKeyJXXLIYGHBZXADH-PBWFPOADSA-N
XLogP2.43
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(2-methoxyethyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]aniline?
The IUPAC name of 3-fluoro-4-[[(1R,5S)-8-(2-methoxyethyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]aniline (CID 66879478) is 3-fluoro-4-[[(1R,5S)-8-(2-methoxyethyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]aniline.
What is the SMILES notation for 3-fluoro-4-[[(1R,5S)-8-(2-methoxyethyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]aniline?
The canonical SMILES for 3-fluoro-4-[[(1R,5S)-8-(2-methoxyethyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]aniline is COCCN1[C@@H]2CC[C@H]1CC(Oc1ccc(N)cc1F)C2.
What is the InChIKey of 3-fluoro-4-[[(1R,5S)-8-(2-methoxyethyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]aniline?
The InChIKey is JXXLIYGHBZXADH-PBWFPOADSA-N. The full InChI is InChI=1S/C16H23FN2O2/c1-20-7-6-19-12-3-4-13(19)10-14(9-12)21-16-5-2-11(18)8-15(16)17/h2,5,8,12-14H,3-4,6-7,9-10,18H2,1H3/t12-,13+,14?.
What are the key properties of 3-fluoro-4-[[(1R,5S)-8-(2-methoxyethyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]aniline?
3-fluoro-4-[[(1R,5S)-8-(2-methoxyethyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]aniline has a molecular weight of 294.37 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[[(1R,5S)-8-(2-methoxyethyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]aniline is sourced from PubChem (CID 66879478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).