(2S)-3,3,3-trifluoro-2-hydroxy-1-(4-methoxypiperidin-1-yl)propan-1-one

C9H14F3NO3 — CID 118569745

IUPAC(2S)-3,3,3-trifluoro-2-hydroxy-1-(4-methoxypiperidin-1-yl)propan-1-one
SMILESCOC1CCN(C(=O)[C@H](O)C(F)(F)F)CC1
InChIInChI=1S/C9H14F3NO3/c1-16-6-2-4-13(5-3-6)8(15)7(14)9(10,11)12/h6-7,14H,2-5H2,1H3/t7-/m0/s1
InChIKeyXVQNQKPNBUDAQW-ZETCQYMHSA-N
MW241.21 g/mol
LogP0.55
Rot. Bonds2

About (2S)-3,3,3-trifluoro-2-hydroxy-1-(4-methoxypiperidin-1-yl)propan-1-one

(2S)-3,3,3-trifluoro-2-hydroxy-1-(4-methoxypiperidin-1-yl)propan-1-one (PubChem CID 118569745) has the molecular formula C9H14F3NO3 and a molecular weight of 241.21 g/mol. Its IUPAC name is (2S)-3,3,3-trifluoro-2-hydroxy-1-(4-methoxypiperidin-1-yl)propan-1-one.

Molecular Properties

Compound Name(2S)-3,3,3-trifluoro-2-hydroxy-1-(4-methoxypiperidin-1-yl)propan-1-one
PubChem CID118569745
Molecular FormulaC9H14F3NO3
Molecular Weight241.21 g/mol
Exact Mass241.09
IUPAC Name(2S)-3,3,3-trifluoro-2-hydroxy-1-(4-methoxypiperidin-1-yl)propan-1-one
SMILESCOC1CCN(C(=O)[C@H](O)C(F)(F)F)CC1
InChIInChI=1S/C9H14F3NO3/c1-16-6-2-4-13(5-3-6)8(15)7(14)9(10,11)12/h6-7,14H,2-5H2,1H3/t7-/m0/s1
InChIKeyXVQNQKPNBUDAQW-ZETCQYMHSA-N
XLogP0.55
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.21
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-Hydroxy-2-methyl-3,3,3-trifluoropropionyl)piperidine
CID 10751652
1-Piperidin-1-yl-2-(2,2,2-trifluoroethoxy)propan-1-one
CID 45887316
2-Hydroxy-1-(piperidin-1-yl)propan-1-one
CID 249284
(2S)-2-hydroxy-1-piperidin-1-ylpropan-1-one
CID 15681250
2,2-Difluoro-1-(4-hydroxypiperidin-1-yl)propan-1-one
CID 58122754
2,2,2-Trifluoro-1-(4-methoxypiperidin-1-yl)ethanone
CID 58896716
(2R)-3,3,3-trifluoro-2-hydroxy-1-(4-propan-2-yloxypiperidin-1-yl)propan-1-one
CID 68267294
(2S)-3,3,3-trifluoro-2-hydroxy-1-(4-propan-2-yloxypiperidin-1-yl)propan-1-one
CID 68267303
(2R)-3,3,3-trifluoro-2-hydroxy-1-(4-methoxypiperidin-1-yl)propan-1-one
CID 68307518
(2S)-3,3,3-trifluoro-2-hydroxy-1-(4-hydroxypiperidin-1-yl)propan-1-one
CID 68378070
(2R)-1-(4-ethoxypiperidin-1-yl)-3,3,3-trifluoro-2-hydroxypropan-1-one
CID 68378157
3,3,3-Trifluoro-2-hydroxy-1-(4-methylpiperidin-1-yl)propan-1-one
CID 89935849

Frequently Asked Questions

What is the IUPAC name of (2S)-3,3,3-trifluoro-2-hydroxy-1-(4-methoxypiperidin-1-yl)propan-1-one?
The IUPAC name of (2S)-3,3,3-trifluoro-2-hydroxy-1-(4-methoxypiperidin-1-yl)propan-1-one (CID 118569745) is (2S)-3,3,3-trifluoro-2-hydroxy-1-(4-methoxypiperidin-1-yl)propan-1-one.
What is the SMILES notation for (2S)-3,3,3-trifluoro-2-hydroxy-1-(4-methoxypiperidin-1-yl)propan-1-one?
The canonical SMILES for (2S)-3,3,3-trifluoro-2-hydroxy-1-(4-methoxypiperidin-1-yl)propan-1-one is COC1CCN(C(=O)[C@H](O)C(F)(F)F)CC1.
What is the InChIKey of (2S)-3,3,3-trifluoro-2-hydroxy-1-(4-methoxypiperidin-1-yl)propan-1-one?
The InChIKey is XVQNQKPNBUDAQW-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H14F3NO3/c1-16-6-2-4-13(5-3-6)8(15)7(14)9(10,11)12/h6-7,14H,2-5H2,1H3/t7-/m0/s1.
What are the key properties of (2S)-3,3,3-trifluoro-2-hydroxy-1-(4-methoxypiperidin-1-yl)propan-1-one?
(2S)-3,3,3-trifluoro-2-hydroxy-1-(4-methoxypiperidin-1-yl)propan-1-one has a molecular weight of 241.21 g/mol, XLogP of 0.55, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3,3,3-trifluoro-2-hydroxy-1-(4-methoxypiperidin-1-yl)propan-1-one is sourced from PubChem (CID 118569745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).