ethyl 4-[3-[5-(trifluoromethyl)-2-pyridinyl]prop-2-ynoxy]benzoate

C18H14F3NO3 — CID 2822193

IUPACethyl 4-[3-[5-(trifluoromethyl)-2-pyridinyl]prop-2-ynoxy]benzoate
SMILESCCOC(=O)c1ccc(OCC#Cc2ccc(C(F)(F)F)cn2)cc1
InChIInChI=1S/C18H14F3NO3/c1-2-24-17(23)13-5-9-16(10-6-13)25-11-3-4-15-8-7-14(12-22-15)18(19,20)21/h5-10,12H,2,11H2,1H3
InChIKeyVRHAWSUBQLBDDB-UHFFFAOYSA-N
MW349.31 g/mol
LogP3.71
Rot. Bonds4

About ethyl 4-[3-[5-(trifluoromethyl)-2-pyridinyl]prop-2-ynoxy]benzoate

ethyl 4-[3-[5-(trifluoromethyl)-2-pyridinyl]prop-2-ynoxy]benzoate (PubChem CID 2822193) has the molecular formula C18H14F3NO3 and a molecular weight of 349.31 g/mol. Its IUPAC name is ethyl 4-[3-[5-(trifluoromethyl)-2-pyridinyl]prop-2-ynoxy]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-[5-(trifluoromethyl)-2-pyridinyl]prop-2-ynoxy]benzoate
PubChem CID2822193
Molecular FormulaC18H14F3NO3
Molecular Weight349.31 g/mol
Exact Mass349.09
IUPAC Nameethyl 4-[3-[5-(trifluoromethyl)-2-pyridinyl]prop-2-ynoxy]benzoate
SMILESCCOC(=O)c1ccc(OCC#Cc2ccc(C(F)(F)F)cn2)cc1
InChIInChI=1S/C18H14F3NO3/c1-2-24-17(23)13-5-9-16(10-6-13)25-11-3-4-15-8-7-14(12-22-15)18(19,20)21/h5-10,12H,2,11H2,1H3
InChIKeyVRHAWSUBQLBDDB-UHFFFAOYSA-N
XLogP3.71
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.31
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[5-(trifluoromethyl)-2-pyridinyl]prop-2-ynoxy]benzoate?
The IUPAC name of ethyl 4-[3-[5-(trifluoromethyl)-2-pyridinyl]prop-2-ynoxy]benzoate (CID 2822193) is ethyl 4-[3-[5-(trifluoromethyl)-2-pyridinyl]prop-2-ynoxy]benzoate.
What is the SMILES notation for ethyl 4-[3-[5-(trifluoromethyl)-2-pyridinyl]prop-2-ynoxy]benzoate?
The canonical SMILES for ethyl 4-[3-[5-(trifluoromethyl)-2-pyridinyl]prop-2-ynoxy]benzoate is CCOC(=O)c1ccc(OCC#Cc2ccc(C(F)(F)F)cn2)cc1.
What is the InChIKey of ethyl 4-[3-[5-(trifluoromethyl)-2-pyridinyl]prop-2-ynoxy]benzoate?
The InChIKey is VRHAWSUBQLBDDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3NO3/c1-2-24-17(23)13-5-9-16(10-6-13)25-11-3-4-15-8-7-14(12-22-15)18(19,20)21/h5-10,12H,2,11H2,1H3.
What are the key properties of ethyl 4-[3-[5-(trifluoromethyl)-2-pyridinyl]prop-2-ynoxy]benzoate?
ethyl 4-[3-[5-(trifluoromethyl)-2-pyridinyl]prop-2-ynoxy]benzoate has a molecular weight of 349.31 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[5-(trifluoromethyl)-2-pyridinyl]prop-2-ynoxy]benzoate is sourced from PubChem (CID 2822193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).