(3S,5R)-1-benzyl-4,4-difluoro-5-(hydroxymethyl)piperidin-3-ol

C13H17F2NO2 — CID 42612420

IUPAC(3S,5R)-1-benzyl-4,4-difluoro-5-(hydroxymethyl)piperidin-3-ol
SMILESOC[C@H]1CN(Cc2ccccc2)C[C@H](O)C1(F)F
InChIInChI=1S/C13H17F2NO2/c14-13(15)11(9-17)7-16(8-12(13)18)6-10-4-2-1-3-5-10/h1-5,11-12,17-18H,6-9H2/t11-,12+/m1/s1
InChIKeyVKGMMXTVSLOCLT-NEPJUHHUSA-N
MW257.28 g/mol
LogP1.11
Rot. Bonds3

About (3S,5R)-1-benzyl-4,4-difluoro-5-(hydroxymethyl)piperidin-3-ol

(3S,5R)-1-benzyl-4,4-difluoro-5-(hydroxymethyl)piperidin-3-ol (PubChem CID 42612420) has the molecular formula C13H17F2NO2 and a molecular weight of 257.28 g/mol. Its IUPAC name is (3S,5R)-1-benzyl-4,4-difluoro-5-(hydroxymethyl)piperidin-3-ol.

Molecular Properties

Compound Name(3S,5R)-1-benzyl-4,4-difluoro-5-(hydroxymethyl)piperidin-3-ol
PubChem CID42612420
Molecular FormulaC13H17F2NO2
Molecular Weight257.28 g/mol
Exact Mass257.12
IUPAC Name(3S,5R)-1-benzyl-4,4-difluoro-5-(hydroxymethyl)piperidin-3-ol
SMILESOC[C@H]1CN(Cc2ccccc2)C[C@H](O)C1(F)F
InChIInChI=1S/C13H17F2NO2/c14-13(15)11(9-17)7-16(8-12(13)18)6-10-4-2-1-3-5-10/h1-5,11-12,17-18H,6-9H2/t11-,12+/m1/s1
InChIKeyVKGMMXTVSLOCLT-NEPJUHHUSA-N
XLogP1.11
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.28
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3R,5S)-1-benzyl-4,4-difluoro-5-methylpiperidin-3-yl]ethanol
CID 167458365
[(3R,4R)-1-benzyl-4-methyl-4-(trifluoromethyl)pyrrolidin-3-yl]methanol
CID 124678781
[1-benzyl-4-(hydroxymethyl)-4-methylpyrrolidin-3-yl]methanol
CID 130151390
(3R,4R)-1-benzyl-4-(hydroxymethyl)pyrrolidin-3-ol
CID 11579361
3-benzyl-8,8-difluoro-3-azabicyclo[3.2.1]octane
CID 176801204
1-benzylazepane-3,4,5,6-tetrol
CID 18417354
(3S,4R,5R,6S)-1-benzylazepane-3,4,5,6-tetrol
CID 10824756
(8-benzyl-8-azaspiro[4.5]decan-10-yl)methanol
CID 22495756
[(4S)-2-benzyl-2,8-diazaspiro[4.5]decan-4-yl]methanol
CID 99728174
[(1S,5R)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]methanol;hydrochloride
CID 89440832
(1S,5S)-3-benzyl-9,9-difluoro-3,7-diazabicyclo[3.3.1]nonane
CID 98781096
(1-benzyl-3-fluoroazetidin-3-yl)methanol
CID 146012965

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-1-benzyl-4,4-difluoro-5-(hydroxymethyl)piperidin-3-ol?
The IUPAC name of (3S,5R)-1-benzyl-4,4-difluoro-5-(hydroxymethyl)piperidin-3-ol (CID 42612420) is (3S,5R)-1-benzyl-4,4-difluoro-5-(hydroxymethyl)piperidin-3-ol.
What is the SMILES notation for (3S,5R)-1-benzyl-4,4-difluoro-5-(hydroxymethyl)piperidin-3-ol?
The canonical SMILES for (3S,5R)-1-benzyl-4,4-difluoro-5-(hydroxymethyl)piperidin-3-ol is OC[C@H]1CN(Cc2ccccc2)C[C@H](O)C1(F)F.
What is the InChIKey of (3S,5R)-1-benzyl-4,4-difluoro-5-(hydroxymethyl)piperidin-3-ol?
The InChIKey is VKGMMXTVSLOCLT-NEPJUHHUSA-N. The full InChI is InChI=1S/C13H17F2NO2/c14-13(15)11(9-17)7-16(8-12(13)18)6-10-4-2-1-3-5-10/h1-5,11-12,17-18H,6-9H2/t11-,12+/m1/s1.
What are the key properties of (3S,5R)-1-benzyl-4,4-difluoro-5-(hydroxymethyl)piperidin-3-ol?
(3S,5R)-1-benzyl-4,4-difluoro-5-(hydroxymethyl)piperidin-3-ol has a molecular weight of 257.28 g/mol, XLogP of 1.11, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-1-benzyl-4,4-difluoro-5-(hydroxymethyl)piperidin-3-ol is sourced from PubChem (CID 42612420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).