1-[(3R,5S)-3-(difluoromethyl)-5-hydroxypiperidin-1-yl]pentan-1-one

C11H19F2NO2 — CID 139513592

IUPAC1-[(3R,5S)-3-(difluoromethyl)-5-hydroxypiperidin-1-yl]pentan-1-one
SMILESCCCCC(=O)N1C[C@@H](O)C[C@@H](C(F)F)C1
InChIInChI=1S/C11H19F2NO2/c1-2-3-4-10(16)14-6-8(11(12)13)5-9(15)7-14/h8-9,11,15H,2-7H2,1H3/t8-,9+/m1/s1
InChIKeyYNYNEDHCTHYFRM-BDAKNGLRSA-N
MW235.27 g/mol
LogP1.65
Rot. Bonds4

About 1-[(3R,5S)-3-(difluoromethyl)-5-hydroxypiperidin-1-yl]pentan-1-one

1-[(3R,5S)-3-(difluoromethyl)-5-hydroxypiperidin-1-yl]pentan-1-one (PubChem CID 139513592) has the molecular formula C11H19F2NO2 and a molecular weight of 235.27 g/mol. Its IUPAC name is 1-[(3R,5S)-3-(difluoromethyl)-5-hydroxypiperidin-1-yl]pentan-1-one.

Molecular Properties

Compound Name1-[(3R,5S)-3-(difluoromethyl)-5-hydroxypiperidin-1-yl]pentan-1-one
PubChem CID139513592
Molecular FormulaC11H19F2NO2
Molecular Weight235.27 g/mol
Exact Mass235.14
IUPAC Name1-[(3R,5S)-3-(difluoromethyl)-5-hydroxypiperidin-1-yl]pentan-1-one
SMILESCCCCC(=O)N1C[C@@H](O)C[C@@H](C(F)F)C1
InChIInChI=1S/C11H19F2NO2/c1-2-3-4-10(16)14-6-8(11(12)13)5-9(15)7-14/h8-9,11,15H,2-7H2,1H3/t8-,9+/m1/s1
InChIKeyYNYNEDHCTHYFRM-BDAKNGLRSA-N
XLogP1.65
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.27
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-Methyl-1-[4-(3,3,3-trifluoro-2-hydroxypropyl)piperazin-1-yl]pentan-1-one
CID 75507490
3,3-difluoro-1-[(3S,5R)-3-hydroxy-5-methylpiperidin-1-yl]butan-1-one
CID 126790798
1-((3S,4R,5R)-3-(Difluoromethyl)-4,5-dihydroxypiperidine-1-yl)pentane-1-one
CID 51356754
1-[(3S,4R,5R)-3-(difluoromethyl)-4,5-dihydroxypiperidin-1-yl]ethanone
CID 51357309
1-[4-(2,2,2-Trifluoro-1-hydroxyethyl)piperidin-1-yl]propan-1-one
CID 67402368
Cyclopropyl-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]methanone
CID 67404025
1-[3-(Difluoromethyl)-4,5-dihydroxypiperidin-1-yl]pentan-1-one
CID 75631485
1-[3-(Difluoromethyl)-4,5-dihydroxypiperidin-1-yl]ethanone
CID 75631746
2,2-Dimethyl-1-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]propan-1-one
CID 112329170
1-[3-Hydroxy-3-(trifluoromethyl)piperidin-1-yl]propan-1-one
CID 122533809
3,3,3-Trifluoro-2-hydroxy-1-(4-propan-2-ylpiperidin-1-yl)propan-1-one
CID 123148937
1-[3-(Difluoromethyl)-5-hydroxypiperidin-1-yl]ethanone
CID 126716024

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,5S)-3-(difluoromethyl)-5-hydroxypiperidin-1-yl]pentan-1-one?
The IUPAC name of 1-[(3R,5S)-3-(difluoromethyl)-5-hydroxypiperidin-1-yl]pentan-1-one (CID 139513592) is 1-[(3R,5S)-3-(difluoromethyl)-5-hydroxypiperidin-1-yl]pentan-1-one.
What is the SMILES notation for 1-[(3R,5S)-3-(difluoromethyl)-5-hydroxypiperidin-1-yl]pentan-1-one?
The canonical SMILES for 1-[(3R,5S)-3-(difluoromethyl)-5-hydroxypiperidin-1-yl]pentan-1-one is CCCCC(=O)N1C[C@@H](O)C[C@@H](C(F)F)C1.
What is the InChIKey of 1-[(3R,5S)-3-(difluoromethyl)-5-hydroxypiperidin-1-yl]pentan-1-one?
The InChIKey is YNYNEDHCTHYFRM-BDAKNGLRSA-N. The full InChI is InChI=1S/C11H19F2NO2/c1-2-3-4-10(16)14-6-8(11(12)13)5-9(15)7-14/h8-9,11,15H,2-7H2,1H3/t8-,9+/m1/s1.
What are the key properties of 1-[(3R,5S)-3-(difluoromethyl)-5-hydroxypiperidin-1-yl]pentan-1-one?
1-[(3R,5S)-3-(difluoromethyl)-5-hydroxypiperidin-1-yl]pentan-1-one has a molecular weight of 235.27 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,5S)-3-(difluoromethyl)-5-hydroxypiperidin-1-yl]pentan-1-one is sourced from PubChem (CID 139513592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).