ethyl 3-[[5-(trifluoromethyl)-2-pyridinyl]methyl]benzoate

C16H14F3NO2 — CID 134833479

IUPACethyl 3-[[5-(trifluoromethyl)-2-pyridinyl]methyl]benzoate
SMILESCCOC(=O)c1cccc(Cc2ccc(C(F)(F)F)cn2)c1
InChIInChI=1S/C16H14F3NO2/c1-2-22-15(21)12-5-3-4-11(8-12)9-14-7-6-13(10-20-14)16(17,18)19/h3-8,10H,2,9H2,1H3
InChIKeySSVRFXYNDVRGPD-UHFFFAOYSA-N
MW309.29 g/mol
LogP3.87
Rot. Bonds4

About ethyl 3-[[5-(trifluoromethyl)-2-pyridinyl]methyl]benzoate

ethyl 3-[[5-(trifluoromethyl)-2-pyridinyl]methyl]benzoate (PubChem CID 134833479) has the molecular formula C16H14F3NO2 and a molecular weight of 309.29 g/mol. Its IUPAC name is ethyl 3-[[5-(trifluoromethyl)-2-pyridinyl]methyl]benzoate.

Molecular Properties

Compound Nameethyl 3-[[5-(trifluoromethyl)-2-pyridinyl]methyl]benzoate
PubChem CID134833479
Molecular FormulaC16H14F3NO2
Molecular Weight309.29 g/mol
Exact Mass309.10
IUPAC Nameethyl 3-[[5-(trifluoromethyl)-2-pyridinyl]methyl]benzoate
SMILESCCOC(=O)c1cccc(Cc2ccc(C(F)(F)F)cn2)c1
InChIInChI=1S/C16H14F3NO2/c1-2-22-15(21)12-5-3-4-11(8-12)9-14-7-6-13(10-20-14)16(17,18)19/h3-8,10H,2,9H2,1H3
InChIKeySSVRFXYNDVRGPD-UHFFFAOYSA-N
XLogP3.87
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 ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[5-(trifluoromethyl)-2-pyridinyl]methyl]benzoate?
The IUPAC name of ethyl 3-[[5-(trifluoromethyl)-2-pyridinyl]methyl]benzoate (CID 134833479) is ethyl 3-[[5-(trifluoromethyl)-2-pyridinyl]methyl]benzoate.
What is the SMILES notation for ethyl 3-[[5-(trifluoromethyl)-2-pyridinyl]methyl]benzoate?
The canonical SMILES for ethyl 3-[[5-(trifluoromethyl)-2-pyridinyl]methyl]benzoate is CCOC(=O)c1cccc(Cc2ccc(C(F)(F)F)cn2)c1.
What is the InChIKey of ethyl 3-[[5-(trifluoromethyl)-2-pyridinyl]methyl]benzoate?
The InChIKey is SSVRFXYNDVRGPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3NO2/c1-2-22-15(21)12-5-3-4-11(8-12)9-14-7-6-13(10-20-14)16(17,18)19/h3-8,10H,2,9H2,1H3.
What are the key properties of ethyl 3-[[5-(trifluoromethyl)-2-pyridinyl]methyl]benzoate?
ethyl 3-[[5-(trifluoromethyl)-2-pyridinyl]methyl]benzoate has a molecular weight of 309.29 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[5-(trifluoromethyl)-2-pyridinyl]methyl]benzoate is sourced from PubChem (CID 134833479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).