5-[5-(trifluoromethyl)tetrazol-5-yl]-1-benzofuran-7-carbaldehyde

C11H5F3N4O2 — CID 57259280

IUPAC5-[5-(trifluoromethyl)tetrazol-5-yl]-1-benzofuran-7-carbaldehyde
SMILESO=Cc1cc(C2(C(F)(F)F)N=NN=N2)cc2ccoc12
InChIInChI=1S/C11H5F3N4O2/c12-11(13,14)10(15-17-18-16-10)8-3-6-1-2-20-9(6)7(4-8)5-19/h1-5H
InChIKeyUNSAXCINIZFSFG-UHFFFAOYSA-N
MW282.18 g/mol
LogP3.79
Rot. Bonds2

About 5-[5-(trifluoromethyl)tetrazol-5-yl]-1-benzofuran-7-carbaldehyde

5-[5-(trifluoromethyl)tetrazol-5-yl]-1-benzofuran-7-carbaldehyde (PubChem CID 57259280) has the molecular formula C11H5F3N4O2 and a molecular weight of 282.18 g/mol. Its IUPAC name is 5-[5-(trifluoromethyl)tetrazol-5-yl]-1-benzofuran-7-carbaldehyde.

Molecular Properties

Compound Name5-[5-(trifluoromethyl)tetrazol-5-yl]-1-benzofuran-7-carbaldehyde
PubChem CID57259280
Molecular FormulaC11H5F3N4O2
Molecular Weight282.18 g/mol
Exact Mass282.04
IUPAC Name5-[5-(trifluoromethyl)tetrazol-5-yl]-1-benzofuran-7-carbaldehyde
SMILESO=Cc1cc(C2(C(F)(F)F)N=NN=N2)cc2ccoc12
InChIInChI=1S/C11H5F3N4O2/c12-11(13,14)10(15-17-18-16-10)8-3-6-1-2-20-9(6)7(4-8)5-19/h1-5H
InChIKeyUNSAXCINIZFSFG-UHFFFAOYSA-N
XLogP3.79
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.18
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(trifluoromethyl)tetrazol-5-yl]-1-benzofuran-7-carbaldehyde?
The IUPAC name of 5-[5-(trifluoromethyl)tetrazol-5-yl]-1-benzofuran-7-carbaldehyde (CID 57259280) is 5-[5-(trifluoromethyl)tetrazol-5-yl]-1-benzofuran-7-carbaldehyde.
What is the SMILES notation for 5-[5-(trifluoromethyl)tetrazol-5-yl]-1-benzofuran-7-carbaldehyde?
The canonical SMILES for 5-[5-(trifluoromethyl)tetrazol-5-yl]-1-benzofuran-7-carbaldehyde is O=Cc1cc(C2(C(F)(F)F)N=NN=N2)cc2ccoc12.
What is the InChIKey of 5-[5-(trifluoromethyl)tetrazol-5-yl]-1-benzofuran-7-carbaldehyde?
The InChIKey is UNSAXCINIZFSFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5F3N4O2/c12-11(13,14)10(15-17-18-16-10)8-3-6-1-2-20-9(6)7(4-8)5-19/h1-5H.
What are the key properties of 5-[5-(trifluoromethyl)tetrazol-5-yl]-1-benzofuran-7-carbaldehyde?
5-[5-(trifluoromethyl)tetrazol-5-yl]-1-benzofuran-7-carbaldehyde has a molecular weight of 282.18 g/mol, XLogP of 3.79, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(trifluoromethyl)tetrazol-5-yl]-1-benzofuran-7-carbaldehyde is sourced from PubChem (CID 57259280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).