pyridin-2-ylmethyl 3-[4-(trifluoromethyl)phenyl]propanoate

C16H14F3NO2 — CID 135060943

IUPACpyridin-2-ylmethyl 3-[4-(trifluoromethyl)phenyl]propanoate
SMILESO=C(CCc1ccc(C(F)(F)F)cc1)OCc1ccccn1
InChIInChI=1S/C16H14F3NO2/c17-16(18,19)13-7-4-12(5-8-13)6-9-15(21)22-11-14-3-1-2-10-20-14/h1-5,7-8,10H,6,9,11H2
InChIKeyMGSGLWXQRSXNAY-UHFFFAOYSA-N
MW309.29 g/mol
LogP3.78
Rot. Bonds5

About pyridin-2-ylmethyl 3-[4-(trifluoromethyl)phenyl]propanoate

pyridin-2-ylmethyl 3-[4-(trifluoromethyl)phenyl]propanoate (PubChem CID 135060943) has the molecular formula C16H14F3NO2 and a molecular weight of 309.29 g/mol. Its IUPAC name is pyridin-2-ylmethyl 3-[4-(trifluoromethyl)phenyl]propanoate.

Molecular Properties

Compound Namepyridin-2-ylmethyl 3-[4-(trifluoromethyl)phenyl]propanoate
PubChem CID135060943
Molecular FormulaC16H14F3NO2
Molecular Weight309.29 g/mol
Exact Mass309.10
IUPAC Namepyridin-2-ylmethyl 3-[4-(trifluoromethyl)phenyl]propanoate
SMILESO=C(CCc1ccc(C(F)(F)F)cc1)OCc1ccccn1
InChIInChI=1S/C16H14F3NO2/c17-16(18,19)13-7-4-12(5-8-13)6-9-15(21)22-11-14-3-1-2-10-20-14/h1-5,7-8,10H,6,9,11H2
InChIKeyMGSGLWXQRSXNAY-UHFFFAOYSA-N
XLogP3.78
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.29
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of pyridin-2-ylmethyl 3-[4-(trifluoromethyl)phenyl]propanoate?
The IUPAC name of pyridin-2-ylmethyl 3-[4-(trifluoromethyl)phenyl]propanoate (CID 135060943) is pyridin-2-ylmethyl 3-[4-(trifluoromethyl)phenyl]propanoate.
What is the SMILES notation for pyridin-2-ylmethyl 3-[4-(trifluoromethyl)phenyl]propanoate?
The canonical SMILES for pyridin-2-ylmethyl 3-[4-(trifluoromethyl)phenyl]propanoate is O=C(CCc1ccc(C(F)(F)F)cc1)OCc1ccccn1.
What is the InChIKey of pyridin-2-ylmethyl 3-[4-(trifluoromethyl)phenyl]propanoate?
The InChIKey is MGSGLWXQRSXNAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3NO2/c17-16(18,19)13-7-4-12(5-8-13)6-9-15(21)22-11-14-3-1-2-10-20-14/h1-5,7-8,10H,6,9,11H2.
What are the key properties of pyridin-2-ylmethyl 3-[4-(trifluoromethyl)phenyl]propanoate?
pyridin-2-ylmethyl 3-[4-(trifluoromethyl)phenyl]propanoate has a molecular weight of 309.29 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-2-ylmethyl 3-[4-(trifluoromethyl)phenyl]propanoate is sourced from PubChem (CID 135060943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).