4-[2-(2-methylimidazol-1-yl)ethoxy]-3-(trifluoromethyl)benzaldehyde

C14H13F3N2O2 — CID 63320344

IUPAC4-[2-(2-methylimidazol-1-yl)ethoxy]-3-(trifluoromethyl)benzaldehyde
SMILESCc1nccn1CCOc1ccc(C=O)cc1C(F)(F)F
InChIInChI=1S/C14H13F3N2O2/c1-10-18-4-5-19(10)6-7-21-13-3-2-11(9-20)8-12(13)14(15,16)17/h2-5,8-9H,6-7H2,1H3
InChIKeyZYDOEXTVOVBLPF-UHFFFAOYSA-N
MW298.26 g/mol
LogP3.10
Rot. Bonds5

About 4-[2-(2-methylimidazol-1-yl)ethoxy]-3-(trifluoromethyl)benzaldehyde

4-[2-(2-methylimidazol-1-yl)ethoxy]-3-(trifluoromethyl)benzaldehyde (PubChem CID 63320344) has the molecular formula C14H13F3N2O2 and a molecular weight of 298.26 g/mol. Its IUPAC name is 4-[2-(2-methylimidazol-1-yl)ethoxy]-3-(trifluoromethyl)benzaldehyde.

Molecular Properties

Compound Name4-[2-(2-methylimidazol-1-yl)ethoxy]-3-(trifluoromethyl)benzaldehyde
PubChem CID63320344
Molecular FormulaC14H13F3N2O2
Molecular Weight298.26 g/mol
Exact Mass298.09
IUPAC Name4-[2-(2-methylimidazol-1-yl)ethoxy]-3-(trifluoromethyl)benzaldehyde
SMILESCc1nccn1CCOc1ccc(C=O)cc1C(F)(F)F
InChIInChI=1S/C14H13F3N2O2/c1-10-18-4-5-19(10)6-7-21-13-3-2-11(9-20)8-12(13)14(15,16)17/h2-5,8-9H,6-7H2,1H3
InChIKeyZYDOEXTVOVBLPF-UHFFFAOYSA-N
XLogP3.10
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.26
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-methylimidazol-1-yl)ethoxy]-3-(trifluoromethyl)benzaldehyde?
The IUPAC name of 4-[2-(2-methylimidazol-1-yl)ethoxy]-3-(trifluoromethyl)benzaldehyde (CID 63320344) is 4-[2-(2-methylimidazol-1-yl)ethoxy]-3-(trifluoromethyl)benzaldehyde.
What is the SMILES notation for 4-[2-(2-methylimidazol-1-yl)ethoxy]-3-(trifluoromethyl)benzaldehyde?
The canonical SMILES for 4-[2-(2-methylimidazol-1-yl)ethoxy]-3-(trifluoromethyl)benzaldehyde is Cc1nccn1CCOc1ccc(C=O)cc1C(F)(F)F.
What is the InChIKey of 4-[2-(2-methylimidazol-1-yl)ethoxy]-3-(trifluoromethyl)benzaldehyde?
The InChIKey is ZYDOEXTVOVBLPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O2/c1-10-18-4-5-19(10)6-7-21-13-3-2-11(9-20)8-12(13)14(15,16)17/h2-5,8-9H,6-7H2,1H3.
What are the key properties of 4-[2-(2-methylimidazol-1-yl)ethoxy]-3-(trifluoromethyl)benzaldehyde?
4-[2-(2-methylimidazol-1-yl)ethoxy]-3-(trifluoromethyl)benzaldehyde has a molecular weight of 298.26 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-methylimidazol-1-yl)ethoxy]-3-(trifluoromethyl)benzaldehyde is sourced from PubChem (CID 63320344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).