2,2,2-trifluoro-1-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]ethanone

C8H11F4NO2 — CID 134827899

IUPAC2,2,2-trifluoro-1-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]ethanone
SMILESCO[C@@H]1CCN(C(=O)C(F)(F)F)C[C@@H]1F
InChIInChI=1S/C8H11F4NO2/c1-15-6-2-3-13(4-5(6)9)7(14)8(10,11)12/h5-6H,2-4H2,1H3/t5-,6+/m0/s1
InChIKeyUBBGDAPEBWVFBF-NTSWFWBYSA-N
MW229.17 g/mol
LogP1.13
Rot. Bonds1

About 2,2,2-trifluoro-1-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]ethanone

2,2,2-trifluoro-1-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]ethanone (PubChem CID 134827899) has the molecular formula C8H11F4NO2 and a molecular weight of 229.17 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]ethanone
PubChem CID134827899
Molecular FormulaC8H11F4NO2
Molecular Weight229.17 g/mol
Exact Mass229.07
IUPAC Name2,2,2-trifluoro-1-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]ethanone
SMILESCO[C@@H]1CCN(C(=O)C(F)(F)F)C[C@@H]1F
InChIInChI=1S/C8H11F4NO2/c1-15-6-2-3-13(4-5(6)9)7(14)8(10,11)12/h5-6H,2-4H2,1H3/t5-,6+/m0/s1
InChIKeyUBBGDAPEBWVFBF-NTSWFWBYSA-N
XLogP1.13
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.17
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]ethanone (CID 134827899) is 2,2,2-trifluoro-1-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]ethanone is CO[C@@H]1CCN(C(=O)C(F)(F)F)C[C@@H]1F.
What is the InChIKey of 2,2,2-trifluoro-1-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]ethanone?
The InChIKey is UBBGDAPEBWVFBF-NTSWFWBYSA-N. The full InChI is InChI=1S/C8H11F4NO2/c1-15-6-2-3-13(4-5(6)9)7(14)8(10,11)12/h5-6H,2-4H2,1H3/t5-,6+/m0/s1.
What are the key properties of 2,2,2-trifluoro-1-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]ethanone?
2,2,2-trifluoro-1-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]ethanone has a molecular weight of 229.17 g/mol, XLogP of 1.13, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]ethanone is sourced from PubChem (CID 134827899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).