3-[3-benzyl-8-(trifluoromethyl)cinnolin-4-yl]benzaldehyde

C23H15F3N2O — CID 11856962

IUPAC3-[3-benzyl-8-(trifluoromethyl)cinnolin-4-yl]benzaldehyde
SMILESO=Cc1cccc(-c2c(Cc3ccccc3)nnc3c(C(F)(F)F)cccc23)c1
InChIInChI=1S/C23H15F3N2O/c24-23(25,26)19-11-5-10-18-21(17-9-4-8-16(12-17)14-29)20(27-28-22(18)19)13-15-6-2-1-3-7-15/h1-12,14H,13H2
InChIKeyZXGUDKINKSHWQN-UHFFFAOYSA-N
MW392.38 g/mol
LogP5.72
Rot. Bonds4

About 3-[3-benzyl-8-(trifluoromethyl)cinnolin-4-yl]benzaldehyde

3-[3-benzyl-8-(trifluoromethyl)cinnolin-4-yl]benzaldehyde (PubChem CID 11856962) has the molecular formula C23H15F3N2O and a molecular weight of 392.38 g/mol. Its IUPAC name is 3-[3-benzyl-8-(trifluoromethyl)cinnolin-4-yl]benzaldehyde.

Molecular Properties

Compound Name3-[3-benzyl-8-(trifluoromethyl)cinnolin-4-yl]benzaldehyde
PubChem CID11856962
Molecular FormulaC23H15F3N2O
Molecular Weight392.38 g/mol
Exact Mass392.11
IUPAC Name3-[3-benzyl-8-(trifluoromethyl)cinnolin-4-yl]benzaldehyde
SMILESO=Cc1cccc(-c2c(Cc3ccccc3)nnc3c(C(F)(F)F)cccc23)c1
InChIInChI=1S/C23H15F3N2O/c24-23(25,26)19-11-5-10-18-21(17-9-4-8-16(12-17)14-29)20(27-28-22(18)19)13-15-6-2-1-3-7-15/h1-12,14H,13H2
InChIKeyZXGUDKINKSHWQN-UHFFFAOYSA-N
XLogP5.72
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.38
LogP ≤ 55.72
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-[3-benzyl-8-(trifluoromethyl)cinnolin-4-yl]benzaldehyde?
The IUPAC name of 3-[3-benzyl-8-(trifluoromethyl)cinnolin-4-yl]benzaldehyde (CID 11856962) is 3-[3-benzyl-8-(trifluoromethyl)cinnolin-4-yl]benzaldehyde.
What is the SMILES notation for 3-[3-benzyl-8-(trifluoromethyl)cinnolin-4-yl]benzaldehyde?
The canonical SMILES for 3-[3-benzyl-8-(trifluoromethyl)cinnolin-4-yl]benzaldehyde is O=Cc1cccc(-c2c(Cc3ccccc3)nnc3c(C(F)(F)F)cccc23)c1.
What is the InChIKey of 3-[3-benzyl-8-(trifluoromethyl)cinnolin-4-yl]benzaldehyde?
The InChIKey is ZXGUDKINKSHWQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F3N2O/c24-23(25,26)19-11-5-10-18-21(17-9-4-8-16(12-17)14-29)20(27-28-22(18)19)13-15-6-2-1-3-7-15/h1-12,14H,13H2.
What are the key properties of 3-[3-benzyl-8-(trifluoromethyl)cinnolin-4-yl]benzaldehyde?
3-[3-benzyl-8-(trifluoromethyl)cinnolin-4-yl]benzaldehyde has a molecular weight of 392.38 g/mol, XLogP of 5.72, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-benzyl-8-(trifluoromethyl)cinnolin-4-yl]benzaldehyde is sourced from PubChem (CID 11856962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).