(3-hydroxy-4-methylpiperidin-1-yl)-(2,4,5-trifluoro-3-hydroxyphenyl)methanone

C13H14F3NO3 — CID 104580882

IUPAC(3-hydroxy-4-methylpiperidin-1-yl)-(2,4,5-trifluoro-3-hydroxyphenyl)methanone
SMILESCC1CCN(C(=O)c2cc(F)c(F)c(O)c2F)CC1O
InChIInChI=1S/C13H14F3NO3/c1-6-2-3-17(5-9(6)18)13(20)7-4-8(14)11(16)12(19)10(7)15/h4,6,9,18-19H,2-3,5H2,1H3
InChIKeyDUTPJTQHIXWVGH-UHFFFAOYSA-N
MW289.25 g/mol
LogP1.65
Rot. Bonds1

About (3-hydroxy-4-methylpiperidin-1-yl)-(2,4,5-trifluoro-3-hydroxyphenyl)methanone

(3-hydroxy-4-methylpiperidin-1-yl)-(2,4,5-trifluoro-3-hydroxyphenyl)methanone (PubChem CID 104580882) has the molecular formula C13H14F3NO3 and a molecular weight of 289.25 g/mol. Its IUPAC name is (3-hydroxy-4-methylpiperidin-1-yl)-(2,4,5-trifluoro-3-hydroxyphenyl)methanone.

Molecular Properties

Compound Name(3-hydroxy-4-methylpiperidin-1-yl)-(2,4,5-trifluoro-3-hydroxyphenyl)methanone
PubChem CID104580882
Molecular FormulaC13H14F3NO3
Molecular Weight289.25 g/mol
Exact Mass289.09
IUPAC Name(3-hydroxy-4-methylpiperidin-1-yl)-(2,4,5-trifluoro-3-hydroxyphenyl)methanone
SMILESCC1CCN(C(=O)c2cc(F)c(F)c(O)c2F)CC1O
InChIInChI=1S/C13H14F3NO3/c1-6-2-3-17(5-9(6)18)13(20)7-4-8(14)11(16)12(19)10(7)15/h4,6,9,18-19H,2-3,5H2,1H3
InChIKeyDUTPJTQHIXWVGH-UHFFFAOYSA-N
XLogP1.65
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.25
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(3-hydroxypiperidin-1-yl)-(2,4,5-trifluoro-3-hydroxyphenyl)methanone
CID 43502669
(3-ethyl-4-hydroxypiperidin-1-yl)-(2,4,5-trifluoro-3-hydroxyphenyl)methanone
CID 114509823
(3-hydroxyazetidin-1-yl)-(2,4,5-trifluoro-3-hydroxyphenyl)methanone
CID 55178971
(3-hydroxy-4-methylpiperidin-1-yl)-(2,3,4-trifluorophenyl)methanone
CID 103900375
(3-aminoazetidin-1-yl)-(2,4,5-trifluoro-3-hydroxyphenyl)methanone
CID 63755273
morpholin-4-yl-(2,4,5-trifluoro-3-hydroxyphenyl)methanone
CID 61226112
(2-bromo-3-fluorophenyl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone
CID 102958136
[3-(2-bromoethyl)piperidin-1-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone
CID 80670013
(4-hydroxy-1,2-oxazolidin-2-yl)-(2,4,5-trifluoro-3-hydroxyphenyl)methanone
CID 112736689
4-(2,4,5-trifluoro-3-hydroxybenzoyl)morpholine-2-carbonitrile
CID 79674344
[2-(bromomethyl)morpholin-4-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone
CID 81211072
(3-fluoro-5-methylphenyl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone
CID 103901004

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-4-methylpiperidin-1-yl)-(2,4,5-trifluoro-3-hydroxyphenyl)methanone?
The IUPAC name of (3-hydroxy-4-methylpiperidin-1-yl)-(2,4,5-trifluoro-3-hydroxyphenyl)methanone (CID 104580882) is (3-hydroxy-4-methylpiperidin-1-yl)-(2,4,5-trifluoro-3-hydroxyphenyl)methanone.
What is the SMILES notation for (3-hydroxy-4-methylpiperidin-1-yl)-(2,4,5-trifluoro-3-hydroxyphenyl)methanone?
The canonical SMILES for (3-hydroxy-4-methylpiperidin-1-yl)-(2,4,5-trifluoro-3-hydroxyphenyl)methanone is CC1CCN(C(=O)c2cc(F)c(F)c(O)c2F)CC1O.
What is the InChIKey of (3-hydroxy-4-methylpiperidin-1-yl)-(2,4,5-trifluoro-3-hydroxyphenyl)methanone?
The InChIKey is DUTPJTQHIXWVGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO3/c1-6-2-3-17(5-9(6)18)13(20)7-4-8(14)11(16)12(19)10(7)15/h4,6,9,18-19H,2-3,5H2,1H3.
What are the key properties of (3-hydroxy-4-methylpiperidin-1-yl)-(2,4,5-trifluoro-3-hydroxyphenyl)methanone?
(3-hydroxy-4-methylpiperidin-1-yl)-(2,4,5-trifluoro-3-hydroxyphenyl)methanone has a molecular weight of 289.25 g/mol, XLogP of 1.65, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-4-methylpiperidin-1-yl)-(2,4,5-trifluoro-3-hydroxyphenyl)methanone is sourced from PubChem (CID 104580882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).