2,2,2-trifluoro-1-[(1S,5R)-3-(2-fluorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]ethanone

C15H15F4NO2 — CID 1446836

IUPAC2,2,2-trifluoro-1-[(1S,5R)-3-(2-fluorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]ethanone
SMILESO=C(N1[C@@H]2CC[C@H]1CC(O)(c1ccccc1F)C2)C(F)(F)F
InChIInChI=1S/C15H15F4NO2/c16-12-4-2-1-3-11(12)14(22)7-9-5-6-10(8-14)20(9)13(21)15(17,18)19/h1-4,9-10,22H,5-8H2/t9-,10+,14?
InChIKeyIHPLQXBUWORPHP-XFLKPENQSA-N
MW317.28 g/mol
LogP2.73
Rot. Bonds1

About 2,2,2-trifluoro-1-[(1S,5R)-3-(2-fluorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]ethanone

2,2,2-trifluoro-1-[(1S,5R)-3-(2-fluorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]ethanone (PubChem CID 1446836) has the molecular formula C15H15F4NO2 and a molecular weight of 317.28 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[(1S,5R)-3-(2-fluorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[(1S,5R)-3-(2-fluorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]ethanone
PubChem CID1446836
Molecular FormulaC15H15F4NO2
Molecular Weight317.28 g/mol
Exact Mass317.10
IUPAC Name2,2,2-trifluoro-1-[(1S,5R)-3-(2-fluorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]ethanone
SMILESO=C(N1[C@@H]2CC[C@H]1CC(O)(c1ccccc1F)C2)C(F)(F)F
InChIInChI=1S/C15H15F4NO2/c16-12-4-2-1-3-11(12)14(22)7-9-5-6-10(8-14)20(9)13(21)15(17,18)19/h1-4,9-10,22H,5-8H2/t9-,10+,14?
InChIKeyIHPLQXBUWORPHP-XFLKPENQSA-N
XLogP2.73
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.28
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[(1S,5R)-3-(2-fluorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[(1S,5R)-3-(2-fluorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]ethanone (CID 1446836) is 2,2,2-trifluoro-1-[(1S,5R)-3-(2-fluorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[(1S,5R)-3-(2-fluorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[(1S,5R)-3-(2-fluorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]ethanone is O=C(N1[C@@H]2CC[C@H]1CC(O)(c1ccccc1F)C2)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-[(1S,5R)-3-(2-fluorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]ethanone?
The InChIKey is IHPLQXBUWORPHP-XFLKPENQSA-N. The full InChI is InChI=1S/C15H15F4NO2/c16-12-4-2-1-3-11(12)14(22)7-9-5-6-10(8-14)20(9)13(21)15(17,18)19/h1-4,9-10,22H,5-8H2/t9-,10+,14?.
What are the key properties of 2,2,2-trifluoro-1-[(1S,5R)-3-(2-fluorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]ethanone?
2,2,2-trifluoro-1-[(1S,5R)-3-(2-fluorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]ethanone has a molecular weight of 317.28 g/mol, XLogP of 2.73, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[(1S,5R)-3-(2-fluorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]ethanone is sourced from PubChem (CID 1446836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).