[3-methyl-2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl] acetate

C16H14F3NO3 — CID 67631035

IUPAC[3-methyl-2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C)c1COc1cccc(C(F)(F)F)n1
InChIInChI=1S/C16H14F3NO3/c1-10-5-3-6-13(23-11(2)21)12(10)9-22-15-8-4-7-14(20-15)16(17,18)19/h3-8H,9H2,1-2H3
InChIKeyQLXYFJVTGSDBIL-UHFFFAOYSA-N
MW325.29 g/mol
LogP3.91
Rot. Bonds4

About [3-methyl-2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl] acetate

[3-methyl-2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl] acetate (PubChem CID 67631035) has the molecular formula C16H14F3NO3 and a molecular weight of 325.29 g/mol. Its IUPAC name is [3-methyl-2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl] acetate.

Molecular Properties

Compound Name[3-methyl-2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl] acetate
PubChem CID67631035
Molecular FormulaC16H14F3NO3
Molecular Weight325.29 g/mol
Exact Mass325.09
IUPAC Name[3-methyl-2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C)c1COc1cccc(C(F)(F)F)n1
InChIInChI=1S/C16H14F3NO3/c1-10-5-3-6-13(23-11(2)21)12(10)9-22-15-8-4-7-14(20-15)16(17,18)19/h3-8H,9H2,1-2H3
InChIKeyQLXYFJVTGSDBIL-UHFFFAOYSA-N
XLogP3.91
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.29
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [3-methyl-2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-methyl-2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl] acetate?
The IUPAC name of [3-methyl-2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl] acetate (CID 67631035) is [3-methyl-2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl] acetate.
What is the SMILES notation for [3-methyl-2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl] acetate?
The canonical SMILES for [3-methyl-2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl] acetate is CC(=O)Oc1cccc(C)c1COc1cccc(C(F)(F)F)n1.
What is the InChIKey of [3-methyl-2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl] acetate?
The InChIKey is QLXYFJVTGSDBIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3NO3/c1-10-5-3-6-13(23-11(2)21)12(10)9-22-15-8-4-7-14(20-15)16(17,18)19/h3-8H,9H2,1-2H3.
What are the key properties of [3-methyl-2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl] acetate?
[3-methyl-2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl] acetate has a molecular weight of 325.29 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl] acetate is sourced from PubChem (CID 67631035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).