phenyl 2-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]propanoate

C16H14F3NO3 — CID 175166222

IUPACphenyl 2-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]propanoate
SMILESCC(COc1cccc(C(F)(F)F)n1)C(=O)Oc1ccccc1
InChIInChI=1S/C16H14F3NO3/c1-11(15(21)23-12-6-3-2-4-7-12)10-22-14-9-5-8-13(20-14)16(17,18)19/h2-9,11H,10H2,1H3
InChIKeyYRAPOLQUWYRMBX-UHFFFAOYSA-N
MW325.29 g/mol
LogP3.72
Rot. Bonds5

About phenyl 2-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]propanoate

phenyl 2-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]propanoate (PubChem CID 175166222) has the molecular formula C16H14F3NO3 and a molecular weight of 325.29 g/mol. Its IUPAC name is phenyl 2-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]propanoate.

Molecular Properties

Compound Namephenyl 2-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]propanoate
PubChem CID175166222
Molecular FormulaC16H14F3NO3
Molecular Weight325.29 g/mol
Exact Mass325.09
IUPAC Namephenyl 2-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]propanoate
SMILESCC(COc1cccc(C(F)(F)F)n1)C(=O)Oc1ccccc1
InChIInChI=1S/C16H14F3NO3/c1-11(15(21)23-12-6-3-2-4-7-12)10-22-14-9-5-8-13(20-14)16(17,18)19/h2-9,11H,10H2,1H3
InChIKeyYRAPOLQUWYRMBX-UHFFFAOYSA-N
XLogP3.72
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.29
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phenyl 2-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]propanoate?
The IUPAC name of phenyl 2-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]propanoate (CID 175166222) is phenyl 2-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]propanoate.
What is the SMILES notation for phenyl 2-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]propanoate?
The canonical SMILES for phenyl 2-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]propanoate is CC(COc1cccc(C(F)(F)F)n1)C(=O)Oc1ccccc1.
What is the InChIKey of phenyl 2-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]propanoate?
The InChIKey is YRAPOLQUWYRMBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3NO3/c1-11(15(21)23-12-6-3-2-4-7-12)10-22-14-9-5-8-13(20-14)16(17,18)19/h2-9,11H,10H2,1H3.
What are the key properties of phenyl 2-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]propanoate?
phenyl 2-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]propanoate has a molecular weight of 325.29 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]propanoate is sourced from PubChem (CID 175166222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).