[6-(trifluoromethyl)-3-pyridinyl] 4-ethylbenzoate

C15H12F3NO2 — CID 19765402

IUPAC[6-(trifluoromethyl)-3-pyridinyl] 4-ethylbenzoate
SMILESCCc1ccc(C(=O)Oc2ccc(C(F)(F)F)nc2)cc1
InChIInChI=1S/C15H12F3NO2/c1-2-10-3-5-11(6-4-10)14(20)21-12-7-8-13(19-9-12)15(16,17)18/h3-9H,2H2,1H3
InChIKeyNCURHHPJHIUSSQ-UHFFFAOYSA-N
MW295.26 g/mol
LogP3.88
Rot. Bonds3

About [6-(trifluoromethyl)-3-pyridinyl] 4-ethylbenzoate

[6-(trifluoromethyl)-3-pyridinyl] 4-ethylbenzoate (PubChem CID 19765402) has the molecular formula C15H12F3NO2 and a molecular weight of 295.26 g/mol. Its IUPAC name is [6-(trifluoromethyl)-3-pyridinyl] 4-ethylbenzoate.

Molecular Properties

Compound Name[6-(trifluoromethyl)-3-pyridinyl] 4-ethylbenzoate
PubChem CID19765402
Molecular FormulaC15H12F3NO2
Molecular Weight295.26 g/mol
Exact Mass295.08
IUPAC Name[6-(trifluoromethyl)-3-pyridinyl] 4-ethylbenzoate
SMILESCCc1ccc(C(=O)Oc2ccc(C(F)(F)F)nc2)cc1
InChIInChI=1S/C15H12F3NO2/c1-2-10-3-5-11(6-4-10)14(20)21-12-7-8-13(19-9-12)15(16,17)18/h3-9H,2H2,1H3
InChIKeyNCURHHPJHIUSSQ-UHFFFAOYSA-N
XLogP3.88
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.26
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [6-(trifluoromethyl)-3-pyridinyl] 4-ethylbenzoate?
The IUPAC name of [6-(trifluoromethyl)-3-pyridinyl] 4-ethylbenzoate (CID 19765402) is [6-(trifluoromethyl)-3-pyridinyl] 4-ethylbenzoate.
What is the SMILES notation for [6-(trifluoromethyl)-3-pyridinyl] 4-ethylbenzoate?
The canonical SMILES for [6-(trifluoromethyl)-3-pyridinyl] 4-ethylbenzoate is CCc1ccc(C(=O)Oc2ccc(C(F)(F)F)nc2)cc1.
What is the InChIKey of [6-(trifluoromethyl)-3-pyridinyl] 4-ethylbenzoate?
The InChIKey is NCURHHPJHIUSSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3NO2/c1-2-10-3-5-11(6-4-10)14(20)21-12-7-8-13(19-9-12)15(16,17)18/h3-9H,2H2,1H3.
What are the key properties of [6-(trifluoromethyl)-3-pyridinyl] 4-ethylbenzoate?
[6-(trifluoromethyl)-3-pyridinyl] 4-ethylbenzoate has a molecular weight of 295.26 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(trifluoromethyl)-3-pyridinyl] 4-ethylbenzoate is sourced from PubChem (CID 19765402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).