(3S)-3-methyl-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-one

C9H14F3NO2 — CID 129445742

IUPAC(3S)-3-methyl-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-one
SMILESC[C@H]1CN(C[C@H](O)C(F)(F)F)CCC1=O
InChIInChI=1S/C9H14F3NO2/c1-6-4-13(3-2-7(6)14)5-8(15)9(10,11)12/h6,8,15H,2-5H2,1H3/t6-,8-/m0/s1
InChIKeyWMJNBOSQRXIROC-XPUUQOCRSA-N
MW225.21 g/mol
LogP0.82
Rot. Bonds2

About (3S)-3-methyl-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-one

(3S)-3-methyl-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-one (PubChem CID 129445742) has the molecular formula C9H14F3NO2 and a molecular weight of 225.21 g/mol. Its IUPAC name is (3S)-3-methyl-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-one.

Molecular Properties

Compound Name(3S)-3-methyl-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-one
PubChem CID129445742
Molecular FormulaC9H14F3NO2
Molecular Weight225.21 g/mol
Exact Mass225.10
IUPAC Name(3S)-3-methyl-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-one
SMILESC[C@H]1CN(C[C@H](O)C(F)(F)F)CCC1=O
InChIInChI=1S/C9H14F3NO2/c1-6-4-13(3-2-7(6)14)5-8(15)9(10,11)12/h6,8,15H,2-5H2,1H3/t6-,8-/m0/s1
InChIKeyWMJNBOSQRXIROC-XPUUQOCRSA-N
XLogP0.82
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.21
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-[3-(trifluoromethyl)piperidin-1-yl]propan-2-ol
CID 103935231
1-[3-(Trifluoromethyl)piperidin-1-yl]butan-2-ol
CID 63630653
3-Methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidin-4-one
CID 63828772
1-(3,3,3-Trifluoro-2-hydroxypropyl)piperidine-3-carbaldehyde
CID 63899268
1,1,1-Trifluoro-3-(3-methylpiperidin-1-yl)propan-2-ol
CID 63899376
3-(3,5-Dimethylpiperidin-1-yl)-1,1,1-trifluoropropan-2-ol
CID 63899987
1-(3,3,3-Trifluoro-2-hydroxypropyl)piperidin-4-one
CID 63901489
1-[1-(3,3,3-Trifluoro-2-hydroxypropyl)piperidin-3-yl]ethanone
CID 63901490
1-[1-(3,3,3-Trifluoro-2-hydroxypropyl)piperidin-4-yl]ethanone
CID 63901699
1-[3-(Trifluoromethyl)piperidin-1-yl]propan-2-ol
CID 65536564
3-Methyl-1-[3-(trifluoromethyl)piperidin-1-yl]butan-2-ol
CID 80448277
(2R)-1-[3-(trifluoromethyl)piperidin-1-yl]propan-2-ol
CID 103935230

Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-one?
The IUPAC name of (3S)-3-methyl-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-one (CID 129445742) is (3S)-3-methyl-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-one.
What is the SMILES notation for (3S)-3-methyl-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-one?
The canonical SMILES for (3S)-3-methyl-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-one is C[C@H]1CN(C[C@H](O)C(F)(F)F)CCC1=O.
What is the InChIKey of (3S)-3-methyl-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-one?
The InChIKey is WMJNBOSQRXIROC-XPUUQOCRSA-N. The full InChI is InChI=1S/C9H14F3NO2/c1-6-4-13(3-2-7(6)14)5-8(15)9(10,11)12/h6,8,15H,2-5H2,1H3/t6-,8-/m0/s1.
What are the key properties of (3S)-3-methyl-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-one?
(3S)-3-methyl-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-one has a molecular weight of 225.21 g/mol, XLogP of 0.82, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-one is sourced from PubChem (CID 129445742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).