pyridin-2-ylmethyl 2-[4-(trifluoromethyl)phenyl]propanoate

C16H14F3NO2 — CID 135063558

IUPACpyridin-2-ylmethyl 2-[4-(trifluoromethyl)phenyl]propanoate
SMILESCC(C(=O)OCc1ccccn1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H14F3NO2/c1-11(12-5-7-13(8-6-12)16(17,18)19)15(21)22-10-14-4-2-3-9-20-14/h2-9,11H,10H2,1H3
InChIKeyODEUAVRQBWFWFL-UHFFFAOYSA-N
MW309.29 g/mol
LogP3.95
Rot. Bonds4

About pyridin-2-ylmethyl 2-[4-(trifluoromethyl)phenyl]propanoate

pyridin-2-ylmethyl 2-[4-(trifluoromethyl)phenyl]propanoate (PubChem CID 135063558) has the molecular formula C16H14F3NO2 and a molecular weight of 309.29 g/mol. Its IUPAC name is pyridin-2-ylmethyl 2-[4-(trifluoromethyl)phenyl]propanoate.

Molecular Properties

Compound Namepyridin-2-ylmethyl 2-[4-(trifluoromethyl)phenyl]propanoate
PubChem CID135063558
Molecular FormulaC16H14F3NO2
Molecular Weight309.29 g/mol
Exact Mass309.10
IUPAC Namepyridin-2-ylmethyl 2-[4-(trifluoromethyl)phenyl]propanoate
SMILESCC(C(=O)OCc1ccccn1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H14F3NO2/c1-11(12-5-7-13(8-6-12)16(17,18)19)15(21)22-10-14-4-2-3-9-20-14/h2-9,11H,10H2,1H3
InChIKeyODEUAVRQBWFWFL-UHFFFAOYSA-N
XLogP3.95
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.29
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of pyridin-2-ylmethyl 2-[4-(trifluoromethyl)phenyl]propanoate?
The IUPAC name of pyridin-2-ylmethyl 2-[4-(trifluoromethyl)phenyl]propanoate (CID 135063558) is pyridin-2-ylmethyl 2-[4-(trifluoromethyl)phenyl]propanoate.
What is the SMILES notation for pyridin-2-ylmethyl 2-[4-(trifluoromethyl)phenyl]propanoate?
The canonical SMILES for pyridin-2-ylmethyl 2-[4-(trifluoromethyl)phenyl]propanoate is CC(C(=O)OCc1ccccn1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of pyridin-2-ylmethyl 2-[4-(trifluoromethyl)phenyl]propanoate?
The InChIKey is ODEUAVRQBWFWFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3NO2/c1-11(12-5-7-13(8-6-12)16(17,18)19)15(21)22-10-14-4-2-3-9-20-14/h2-9,11H,10H2,1H3.
What are the key properties of pyridin-2-ylmethyl 2-[4-(trifluoromethyl)phenyl]propanoate?
pyridin-2-ylmethyl 2-[4-(trifluoromethyl)phenyl]propanoate has a molecular weight of 309.29 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-2-ylmethyl 2-[4-(trifluoromethyl)phenyl]propanoate is sourced from PubChem (CID 135063558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).