[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl 2,2,2-trifluoroacetate

C10H10F3NO4 — CID 162159235

IUPAC[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl 2,2,2-trifluoroacetate
SMILESCc1ncc(COC(=O)C(F)(F)F)c(CO)c1O
InChIInChI=1S/C10H10F3NO4/c1-5-8(16)7(3-15)6(2-14-5)4-18-9(17)10(11,12)13/h2,15-16H,3-4H2,1H3
InChIKeyZMGCZRGHRNDYMM-UHFFFAOYSA-N
MW265.19 g/mol
LogP1.19
Rot. Bonds3

About [5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl 2,2,2-trifluoroacetate

[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl 2,2,2-trifluoroacetate (PubChem CID 162159235) has the molecular formula C10H10F3NO4 and a molecular weight of 265.19 g/mol. Its IUPAC name is [5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl 2,2,2-trifluoroacetate
PubChem CID162159235
Molecular FormulaC10H10F3NO4
Molecular Weight265.19 g/mol
Exact Mass265.06
IUPAC Name[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl 2,2,2-trifluoroacetate
SMILESCc1ncc(COC(=O)C(F)(F)F)c(CO)c1O
InChIInChI=1S/C10H10F3NO4/c1-5-8(16)7(3-15)6(2-14-5)4-18-9(17)10(11,12)13/h2,15-16H,3-4H2,1H3
InChIKeyZMGCZRGHRNDYMM-UHFFFAOYSA-N
XLogP1.19
TPSA79.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.19
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl 2,2,2-trifluoroacetate?
The IUPAC name of [5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl 2,2,2-trifluoroacetate (CID 162159235) is [5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl 2,2,2-trifluoroacetate.
What is the SMILES notation for [5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl 2,2,2-trifluoroacetate?
The canonical SMILES for [5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl 2,2,2-trifluoroacetate is Cc1ncc(COC(=O)C(F)(F)F)c(CO)c1O.
What is the InChIKey of [5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl 2,2,2-trifluoroacetate?
The InChIKey is ZMGCZRGHRNDYMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3NO4/c1-5-8(16)7(3-15)6(2-14-5)4-18-9(17)10(11,12)13/h2,15-16H,3-4H2,1H3.
What are the key properties of [5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl 2,2,2-trifluoroacetate?
[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl 2,2,2-trifluoroacetate has a molecular weight of 265.19 g/mol, XLogP of 1.19, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 162159235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).