3-[1-methyl-4-[3-(trifluoromethyl)phenyl]imidazol-2-yl]benzaldehyde

C18H13F3N2O — CID 20595846

IUPAC3-[1-methyl-4-[3-(trifluoromethyl)phenyl]imidazol-2-yl]benzaldehyde
SMILESCn1cc(-c2cccc(C(F)(F)F)c2)nc1-c1cccc(C=O)c1
InChIInChI=1S/C18H13F3N2O/c1-23-10-16(13-5-3-7-15(9-13)18(19,20)21)22-17(23)14-6-2-4-12(8-14)11-24/h2-11H,1H3
InChIKeyDDBFUFMKPMAFSC-UHFFFAOYSA-N
MW330.31 g/mol
LogP4.59
Rot. Bonds3

About 3-[1-methyl-4-[3-(trifluoromethyl)phenyl]imidazol-2-yl]benzaldehyde

3-[1-methyl-4-[3-(trifluoromethyl)phenyl]imidazol-2-yl]benzaldehyde (PubChem CID 20595846) has the molecular formula C18H13F3N2O and a molecular weight of 330.31 g/mol. Its IUPAC name is 3-[1-methyl-4-[3-(trifluoromethyl)phenyl]imidazol-2-yl]benzaldehyde.

Molecular Properties

Compound Name3-[1-methyl-4-[3-(trifluoromethyl)phenyl]imidazol-2-yl]benzaldehyde
PubChem CID20595846
Molecular FormulaC18H13F3N2O
Molecular Weight330.31 g/mol
Exact Mass330.10
IUPAC Name3-[1-methyl-4-[3-(trifluoromethyl)phenyl]imidazol-2-yl]benzaldehyde
SMILESCn1cc(-c2cccc(C(F)(F)F)c2)nc1-c1cccc(C=O)c1
InChIInChI=1S/C18H13F3N2O/c1-23-10-16(13-5-3-7-15(9-13)18(19,20)21)22-17(23)14-6-2-4-12(8-14)11-24/h2-11H,1H3
InChIKeyDDBFUFMKPMAFSC-UHFFFAOYSA-N
XLogP4.59
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.31
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-methyl-4-[3-(trifluoromethyl)phenyl]imidazol-2-yl]benzaldehyde?
The IUPAC name of 3-[1-methyl-4-[3-(trifluoromethyl)phenyl]imidazol-2-yl]benzaldehyde (CID 20595846) is 3-[1-methyl-4-[3-(trifluoromethyl)phenyl]imidazol-2-yl]benzaldehyde.
What is the SMILES notation for 3-[1-methyl-4-[3-(trifluoromethyl)phenyl]imidazol-2-yl]benzaldehyde?
The canonical SMILES for 3-[1-methyl-4-[3-(trifluoromethyl)phenyl]imidazol-2-yl]benzaldehyde is Cn1cc(-c2cccc(C(F)(F)F)c2)nc1-c1cccc(C=O)c1.
What is the InChIKey of 3-[1-methyl-4-[3-(trifluoromethyl)phenyl]imidazol-2-yl]benzaldehyde?
The InChIKey is DDBFUFMKPMAFSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N2O/c1-23-10-16(13-5-3-7-15(9-13)18(19,20)21)22-17(23)14-6-2-4-12(8-14)11-24/h2-11H,1H3.
What are the key properties of 3-[1-methyl-4-[3-(trifluoromethyl)phenyl]imidazol-2-yl]benzaldehyde?
3-[1-methyl-4-[3-(trifluoromethyl)phenyl]imidazol-2-yl]benzaldehyde has a molecular weight of 330.31 g/mol, XLogP of 4.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-methyl-4-[3-(trifluoromethyl)phenyl]imidazol-2-yl]benzaldehyde is sourced from PubChem (CID 20595846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).