ethyl 4-[5-formyl-2-(trifluoromethyl)imidazol-1-yl]benzoate

C14H11F3N2O3 — CID 57326337

IUPACethyl 4-[5-formyl-2-(trifluoromethyl)imidazol-1-yl]benzoate
SMILESCCOC(=O)c1ccc(-n2c(C=O)cnc2C(F)(F)F)cc1
InChIInChI=1S/C14H11F3N2O3/c1-2-22-12(21)9-3-5-10(6-4-9)19-11(8-20)7-18-13(19)14(15,16)17/h3-8H,2H2,1H3
InChIKeySZBLPJHTCSJAMC-UHFFFAOYSA-N
MW312.25 g/mol
LogP2.88
Rot. Bonds4

About ethyl 4-[5-formyl-2-(trifluoromethyl)imidazol-1-yl]benzoate

ethyl 4-[5-formyl-2-(trifluoromethyl)imidazol-1-yl]benzoate (PubChem CID 57326337) has the molecular formula C14H11F3N2O3 and a molecular weight of 312.25 g/mol. Its IUPAC name is ethyl 4-[5-formyl-2-(trifluoromethyl)imidazol-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[5-formyl-2-(trifluoromethyl)imidazol-1-yl]benzoate
PubChem CID57326337
Molecular FormulaC14H11F3N2O3
Molecular Weight312.25 g/mol
Exact Mass312.07
IUPAC Nameethyl 4-[5-formyl-2-(trifluoromethyl)imidazol-1-yl]benzoate
SMILESCCOC(=O)c1ccc(-n2c(C=O)cnc2C(F)(F)F)cc1
InChIInChI=1S/C14H11F3N2O3/c1-2-22-12(21)9-3-5-10(6-4-9)19-11(8-20)7-18-13(19)14(15,16)17/h3-8H,2H2,1H3
InChIKeySZBLPJHTCSJAMC-UHFFFAOYSA-N
XLogP2.88
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.25
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-formyl-2-(trifluoromethyl)imidazol-1-yl]benzoate?
The IUPAC name of ethyl 4-[5-formyl-2-(trifluoromethyl)imidazol-1-yl]benzoate (CID 57326337) is ethyl 4-[5-formyl-2-(trifluoromethyl)imidazol-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[5-formyl-2-(trifluoromethyl)imidazol-1-yl]benzoate?
The canonical SMILES for ethyl 4-[5-formyl-2-(trifluoromethyl)imidazol-1-yl]benzoate is CCOC(=O)c1ccc(-n2c(C=O)cnc2C(F)(F)F)cc1.
What is the InChIKey of ethyl 4-[5-formyl-2-(trifluoromethyl)imidazol-1-yl]benzoate?
The InChIKey is SZBLPJHTCSJAMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N2O3/c1-2-22-12(21)9-3-5-10(6-4-9)19-11(8-20)7-18-13(19)14(15,16)17/h3-8H,2H2,1H3.
What are the key properties of ethyl 4-[5-formyl-2-(trifluoromethyl)imidazol-1-yl]benzoate?
ethyl 4-[5-formyl-2-(trifluoromethyl)imidazol-1-yl]benzoate has a molecular weight of 312.25 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-formyl-2-(trifluoromethyl)imidazol-1-yl]benzoate is sourced from PubChem (CID 57326337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).