3-(trifluoromethyl)-5-[(E)-2-[4-(trifluoromethyl)pyrimidin-2-yl]ethenyl]benzaldehyde

C15H8F6N2O — CID 122476269

IUPAC3-(trifluoromethyl)-5-[(E)-2-[4-(trifluoromethyl)pyrimidin-2-yl]ethenyl]benzaldehyde
SMILESO=Cc1cc(/C=C/c2nccc(C(F)(F)F)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C15H8F6N2O/c16-14(17,18)11-6-9(5-10(7-11)8-24)1-2-13-22-4-3-12(23-13)15(19,20)21/h1-8H/b2-1+
InChIKeyBSQLZFLLSRQZTM-OWOJBTEDSA-N
MW346.23 g/mol
LogP4.50
Rot. Bonds3

About 3-(trifluoromethyl)-5-[(E)-2-[4-(trifluoromethyl)pyrimidin-2-yl]ethenyl]benzaldehyde

3-(trifluoromethyl)-5-[(E)-2-[4-(trifluoromethyl)pyrimidin-2-yl]ethenyl]benzaldehyde (PubChem CID 122476269) has the molecular formula C15H8F6N2O and a molecular weight of 346.23 g/mol. Its IUPAC name is 3-(trifluoromethyl)-5-[(E)-2-[4-(trifluoromethyl)pyrimidin-2-yl]ethenyl]benzaldehyde.

Molecular Properties

Compound Name3-(trifluoromethyl)-5-[(E)-2-[4-(trifluoromethyl)pyrimidin-2-yl]ethenyl]benzaldehyde
PubChem CID122476269
Molecular FormulaC15H8F6N2O
Molecular Weight346.23 g/mol
Exact Mass346.05
IUPAC Name3-(trifluoromethyl)-5-[(E)-2-[4-(trifluoromethyl)pyrimidin-2-yl]ethenyl]benzaldehyde
SMILESO=Cc1cc(/C=C/c2nccc(C(F)(F)F)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C15H8F6N2O/c16-14(17,18)11-6-9(5-10(7-11)8-24)1-2-13-22-4-3-12(23-13)15(19,20)21/h1-8H/b2-1+
InChIKeyBSQLZFLLSRQZTM-OWOJBTEDSA-N
XLogP4.50
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.23
LogP ≤ 54.50
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-(trifluoromethyl)-5-[(E)-2-[4-(trifluoromethyl)pyrimidin-2-yl]ethenyl]benzaldehyde?
The IUPAC name of 3-(trifluoromethyl)-5-[(E)-2-[4-(trifluoromethyl)pyrimidin-2-yl]ethenyl]benzaldehyde (CID 122476269) is 3-(trifluoromethyl)-5-[(E)-2-[4-(trifluoromethyl)pyrimidin-2-yl]ethenyl]benzaldehyde.
What is the SMILES notation for 3-(trifluoromethyl)-5-[(E)-2-[4-(trifluoromethyl)pyrimidin-2-yl]ethenyl]benzaldehyde?
The canonical SMILES for 3-(trifluoromethyl)-5-[(E)-2-[4-(trifluoromethyl)pyrimidin-2-yl]ethenyl]benzaldehyde is O=Cc1cc(/C=C/c2nccc(C(F)(F)F)n2)cc(C(F)(F)F)c1.
What is the InChIKey of 3-(trifluoromethyl)-5-[(E)-2-[4-(trifluoromethyl)pyrimidin-2-yl]ethenyl]benzaldehyde?
The InChIKey is BSQLZFLLSRQZTM-OWOJBTEDSA-N. The full InChI is InChI=1S/C15H8F6N2O/c16-14(17,18)11-6-9(5-10(7-11)8-24)1-2-13-22-4-3-12(23-13)15(19,20)21/h1-8H/b2-1+.
What are the key properties of 3-(trifluoromethyl)-5-[(E)-2-[4-(trifluoromethyl)pyrimidin-2-yl]ethenyl]benzaldehyde?
3-(trifluoromethyl)-5-[(E)-2-[4-(trifluoromethyl)pyrimidin-2-yl]ethenyl]benzaldehyde has a molecular weight of 346.23 g/mol, XLogP of 4.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethyl)-5-[(E)-2-[4-(trifluoromethyl)pyrimidin-2-yl]ethenyl]benzaldehyde is sourced from PubChem (CID 122476269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).