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

C8H11F4NO — CID 134827923

IUPAC2,2,2-trifluoro-1-[(3R,4S)-4-fluoro-3-methylpiperidin-1-yl]ethanone
SMILESC[C@@H]1CN(C(=O)C(F)(F)F)CC[C@@H]1F
InChIInChI=1S/C8H11F4NO/c1-5-4-13(3-2-6(5)9)7(14)8(10,11)12/h5-6H,2-4H2,1H3/t5-,6+/m1/s1
InChIKeyNCDYNYRWCIPZAX-RITPCOANSA-N
MW213.17 g/mol
LogP1.76
Rot. Bonds

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

2,2,2-trifluoro-1-[(3R,4S)-4-fluoro-3-methylpiperidin-1-yl]ethanone (PubChem CID 134827923) has the molecular formula C8H11F4NO and a molecular weight of 213.17 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[(3R,4S)-4-fluoro-3-methylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[(3R,4S)-4-fluoro-3-methylpiperidin-1-yl]ethanone
PubChem CID134827923
Molecular FormulaC8H11F4NO
Molecular Weight213.17 g/mol
Exact Mass213.08
IUPAC Name2,2,2-trifluoro-1-[(3R,4S)-4-fluoro-3-methylpiperidin-1-yl]ethanone
SMILESC[C@@H]1CN(C(=O)C(F)(F)F)CC[C@@H]1F
InChIInChI=1S/C8H11F4NO/c1-5-4-13(3-2-6(5)9)7(14)8(10,11)12/h5-6H,2-4H2,1H3/t5-,6+/m1/s1
InChIKeyNCDYNYRWCIPZAX-RITPCOANSA-N
XLogP1.76
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.17
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[(3R,4S)-4-fluoro-3-methylpiperidin-1-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[(3R,4S)-4-fluoro-3-methylpiperidin-1-yl]ethanone (CID 134827923) is 2,2,2-trifluoro-1-[(3R,4S)-4-fluoro-3-methylpiperidin-1-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[(3R,4S)-4-fluoro-3-methylpiperidin-1-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[(3R,4S)-4-fluoro-3-methylpiperidin-1-yl]ethanone is C[C@@H]1CN(C(=O)C(F)(F)F)CC[C@@H]1F.
What is the InChIKey of 2,2,2-trifluoro-1-[(3R,4S)-4-fluoro-3-methylpiperidin-1-yl]ethanone?
The InChIKey is NCDYNYRWCIPZAX-RITPCOANSA-N. The full InChI is InChI=1S/C8H11F4NO/c1-5-4-13(3-2-6(5)9)7(14)8(10,11)12/h5-6H,2-4H2,1H3/t5-,6+/m1/s1.
What are the key properties of 2,2,2-trifluoro-1-[(3R,4S)-4-fluoro-3-methylpiperidin-1-yl]ethanone?
2,2,2-trifluoro-1-[(3R,4S)-4-fluoro-3-methylpiperidin-1-yl]ethanone has a molecular weight of 213.17 g/mol, XLogP of 1.76, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[(3R,4S)-4-fluoro-3-methylpiperidin-1-yl]ethanone is sourced from PubChem (CID 134827923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).