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

C8H11F4NO3 — CID 166546884

IUPAC[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl] 2,2,2-trifluoroacetate
SMILESCO[C@H]1CCN(OC(=O)C(F)(F)F)C[C@H]1F
InChIInChI=1S/C8H11F4NO3/c1-15-6-2-3-13(4-5(6)9)16-7(14)8(10,11)12/h5-6H,2-4H2,1H3/t5-,6+/m1/s1
InChIKeyJMWBNEWNIRJXST-RITPCOANSA-N
MW245.17 g/mol
LogP1.07
Rot. Bonds2

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

[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl] 2,2,2-trifluoroacetate (PubChem CID 166546884) has the molecular formula C8H11F4NO3 and a molecular weight of 245.17 g/mol. Its IUPAC name is [(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl] 2,2,2-trifluoroacetate
PubChem CID166546884
Molecular FormulaC8H11F4NO3
Molecular Weight245.17 g/mol
Exact Mass245.07
IUPAC Name[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl] 2,2,2-trifluoroacetate
SMILESCO[C@H]1CCN(OC(=O)C(F)(F)F)C[C@H]1F
InChIInChI=1S/C8H11F4NO3/c1-15-6-2-3-13(4-5(6)9)16-7(14)8(10,11)12/h5-6H,2-4H2,1H3/t5-,6+/m1/s1
InChIKeyJMWBNEWNIRJXST-RITPCOANSA-N
XLogP1.07
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.17
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl] 2,2,2-trifluoroacetate (CID 166546884) is [(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl] 2,2,2-trifluoroacetate is CO[C@H]1CCN(OC(=O)C(F)(F)F)C[C@H]1F.
What is the InChIKey of [(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is JMWBNEWNIRJXST-RITPCOANSA-N. The full InChI is InChI=1S/C8H11F4NO3/c1-15-6-2-3-13(4-5(6)9)16-7(14)8(10,11)12/h5-6H,2-4H2,1H3/t5-,6+/m1/s1.
What are the key properties of [(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl] 2,2,2-trifluoroacetate?
[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 245.17 g/mol, XLogP of 1.07, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 166546884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).