5-[2-[5-(bromomethyl)-3-(trifluoromethyl)-1-benzofuran-2-yl]phenyl]-2-trityltetrazole

C36H24BrF3N4O — CID 18950855

IUPAC5-[2-[5-(bromomethyl)-3-(trifluoromethyl)-1-benzofuran-2-yl]phenyl]-2-trityltetrazole
SMILESFC(F)(F)c1c(-c2ccccc2-c2nnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)n2)oc2ccc(CBr)cc12
InChIInChI=1S/C36H24BrF3N4O/c37-23-24-20-21-31-30(22-24)32(36(38,39)40)33(45-31)28-18-10-11-19-29(28)34-41-43-44(42-34)35(25-12-4-1-5-13-25,26-14-6-2-7-15-26)27-16-8-3-9-17-27/h1-22H,23H2
InChIKeyXJVOOMQKQSQWNK-UHFFFAOYSA-N
MW665.51 g/mol
LogP9.51
Rot. Bonds7

About 5-[2-[5-(bromomethyl)-3-(trifluoromethyl)-1-benzofuran-2-yl]phenyl]-2-trityltetrazole

5-[2-[5-(bromomethyl)-3-(trifluoromethyl)-1-benzofuran-2-yl]phenyl]-2-trityltetrazole (PubChem CID 18950855) has the molecular formula C36H24BrF3N4O and a molecular weight of 665.51 g/mol. Its IUPAC name is 5-[2-[5-(bromomethyl)-3-(trifluoromethyl)-1-benzofuran-2-yl]phenyl]-2-trityltetrazole.

Molecular Properties

Compound Name5-[2-[5-(bromomethyl)-3-(trifluoromethyl)-1-benzofuran-2-yl]phenyl]-2-trityltetrazole
PubChem CID18950855
Molecular FormulaC36H24BrF3N4O
Molecular Weight665.51 g/mol
Exact Mass664.11
IUPAC Name5-[2-[5-(bromomethyl)-3-(trifluoromethyl)-1-benzofuran-2-yl]phenyl]-2-trityltetrazole
SMILESFC(F)(F)c1c(-c2ccccc2-c2nnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)n2)oc2ccc(CBr)cc12
InChIInChI=1S/C36H24BrF3N4O/c37-23-24-20-21-31-30(22-24)32(36(38,39)40)33(45-31)28-18-10-11-19-29(28)34-41-43-44(42-34)35(25-12-4-1-5-13-25,26-14-6-2-7-15-26)27-16-8-3-9-17-27/h1-22H,23H2
InChIKeyXJVOOMQKQSQWNK-UHFFFAOYSA-N
XLogP9.51
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.51
LogP ≤ 59.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[5-(bromomethyl)-3-(trifluoromethyl)-1-benzofuran-2-yl]phenyl]-2-trityltetrazole?
The IUPAC name of 5-[2-[5-(bromomethyl)-3-(trifluoromethyl)-1-benzofuran-2-yl]phenyl]-2-trityltetrazole (CID 18950855) is 5-[2-[5-(bromomethyl)-3-(trifluoromethyl)-1-benzofuran-2-yl]phenyl]-2-trityltetrazole.
What is the SMILES notation for 5-[2-[5-(bromomethyl)-3-(trifluoromethyl)-1-benzofuran-2-yl]phenyl]-2-trityltetrazole?
The canonical SMILES for 5-[2-[5-(bromomethyl)-3-(trifluoromethyl)-1-benzofuran-2-yl]phenyl]-2-trityltetrazole is FC(F)(F)c1c(-c2ccccc2-c2nnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)n2)oc2ccc(CBr)cc12.
What is the InChIKey of 5-[2-[5-(bromomethyl)-3-(trifluoromethyl)-1-benzofuran-2-yl]phenyl]-2-trityltetrazole?
The InChIKey is XJVOOMQKQSQWNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H24BrF3N4O/c37-23-24-20-21-31-30(22-24)32(36(38,39)40)33(45-31)28-18-10-11-19-29(28)34-41-43-44(42-34)35(25-12-4-1-5-13-25,26-14-6-2-7-15-26)27-16-8-3-9-17-27/h1-22H,23H2.
What are the key properties of 5-[2-[5-(bromomethyl)-3-(trifluoromethyl)-1-benzofuran-2-yl]phenyl]-2-trityltetrazole?
5-[2-[5-(bromomethyl)-3-(trifluoromethyl)-1-benzofuran-2-yl]phenyl]-2-trityltetrazole has a molecular weight of 665.51 g/mol, XLogP of 9.51, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[5-(bromomethyl)-3-(trifluoromethyl)-1-benzofuran-2-yl]phenyl]-2-trityltetrazole is sourced from PubChem (CID 18950855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).