2-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]benzaldehyde

C22H15F3N2O — CID 86094887

IUPAC2-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]benzaldehyde
SMILESO=Cc1ccccc1-c1c2cccc(C(F)(F)F)c2nn1Cc1ccccc1
InChIInChI=1S/C22H15F3N2O/c23-22(24,25)19-12-6-11-18-20(19)26-27(13-15-7-2-1-3-8-15)21(18)17-10-5-4-9-16(17)14-28/h1-12,14H,13H2
InChIKeyUVQRFPWLVCYTTO-UHFFFAOYSA-N
MW380.37 g/mol
LogP5.58
Rot. Bonds4

About 2-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]benzaldehyde

2-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]benzaldehyde (PubChem CID 86094887) has the molecular formula C22H15F3N2O and a molecular weight of 380.37 g/mol. Its IUPAC name is 2-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]benzaldehyde.

Molecular Properties

Compound Name2-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]benzaldehyde
PubChem CID86094887
Molecular FormulaC22H15F3N2O
Molecular Weight380.37 g/mol
Exact Mass380.11
IUPAC Name2-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]benzaldehyde
SMILESO=Cc1ccccc1-c1c2cccc(C(F)(F)F)c2nn1Cc1ccccc1
InChIInChI=1S/C22H15F3N2O/c23-22(24,25)19-12-6-11-18-20(19)26-27(13-15-7-2-1-3-8-15)21(18)17-10-5-4-9-16(17)14-28/h1-12,14H,13H2
InChIKeyUVQRFPWLVCYTTO-UHFFFAOYSA-N
XLogP5.58
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.37
LogP ≤ 55.58
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 2-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]benzaldehyde?
The IUPAC name of 2-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]benzaldehyde (CID 86094887) is 2-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]benzaldehyde.
What is the SMILES notation for 2-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]benzaldehyde?
The canonical SMILES for 2-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]benzaldehyde is O=Cc1ccccc1-c1c2cccc(C(F)(F)F)c2nn1Cc1ccccc1.
What is the InChIKey of 2-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]benzaldehyde?
The InChIKey is UVQRFPWLVCYTTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N2O/c23-22(24,25)19-12-6-11-18-20(19)26-27(13-15-7-2-1-3-8-15)21(18)17-10-5-4-9-16(17)14-28/h1-12,14H,13H2.
What are the key properties of 2-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]benzaldehyde?
2-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]benzaldehyde has a molecular weight of 380.37 g/mol, XLogP of 5.58, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]benzaldehyde is sourced from PubChem (CID 86094887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).