5-[2-[4-(bromomethyl)-3-fluorophenyl]phenyl]-2-trityltetrazole

C33H24BrFN4 — CID 67921408

IUPAC5-[2-[4-(bromomethyl)-3-fluorophenyl]phenyl]-2-trityltetrazole
SMILESFc1cc(-c2ccccc2-c2nnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)n2)ccc1CBr
InChIInChI=1S/C33H24BrFN4/c34-23-25-21-20-24(22-31(25)35)29-18-10-11-19-30(29)32-36-38-39(37-32)33(26-12-4-1-5-13-26,27-14-6-2-7-15-27)28-16-8-3-9-17-28/h1-22H,23H2
InChIKeyLHSIYEIVWIULRQ-UHFFFAOYSA-N
MW575.49 g/mol
LogP7.88
Rot. Bonds7

About 5-[2-[4-(bromomethyl)-3-fluorophenyl]phenyl]-2-trityltetrazole

5-[2-[4-(bromomethyl)-3-fluorophenyl]phenyl]-2-trityltetrazole (PubChem CID 67921408) has the molecular formula C33H24BrFN4 and a molecular weight of 575.49 g/mol. Its IUPAC name is 5-[2-[4-(bromomethyl)-3-fluorophenyl]phenyl]-2-trityltetrazole.

Molecular Properties

Compound Name5-[2-[4-(bromomethyl)-3-fluorophenyl]phenyl]-2-trityltetrazole
PubChem CID67921408
Molecular FormulaC33H24BrFN4
Molecular Weight575.49 g/mol
Exact Mass574.12
IUPAC Name5-[2-[4-(bromomethyl)-3-fluorophenyl]phenyl]-2-trityltetrazole
SMILESFc1cc(-c2ccccc2-c2nnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)n2)ccc1CBr
InChIInChI=1S/C33H24BrFN4/c34-23-25-21-20-24(22-31(25)35)29-18-10-11-19-30(29)32-36-38-39(37-32)33(26-12-4-1-5-13-26,27-14-6-2-7-15-27)28-16-8-3-9-17-28/h1-22H,23H2
InChIKeyLHSIYEIVWIULRQ-UHFFFAOYSA-N
XLogP7.88
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.49
LogP ≤ 57.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[4-(bromomethyl)-3-fluorophenyl]phenyl]-2-trityltetrazole?
The IUPAC name of 5-[2-[4-(bromomethyl)-3-fluorophenyl]phenyl]-2-trityltetrazole (CID 67921408) is 5-[2-[4-(bromomethyl)-3-fluorophenyl]phenyl]-2-trityltetrazole.
What is the SMILES notation for 5-[2-[4-(bromomethyl)-3-fluorophenyl]phenyl]-2-trityltetrazole?
The canonical SMILES for 5-[2-[4-(bromomethyl)-3-fluorophenyl]phenyl]-2-trityltetrazole is Fc1cc(-c2ccccc2-c2nnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)n2)ccc1CBr.
What is the InChIKey of 5-[2-[4-(bromomethyl)-3-fluorophenyl]phenyl]-2-trityltetrazole?
The InChIKey is LHSIYEIVWIULRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24BrFN4/c34-23-25-21-20-24(22-31(25)35)29-18-10-11-19-30(29)32-36-38-39(37-32)33(26-12-4-1-5-13-26,27-14-6-2-7-15-27)28-16-8-3-9-17-28/h1-22H,23H2.
What are the key properties of 5-[2-[4-(bromomethyl)-3-fluorophenyl]phenyl]-2-trityltetrazole?
5-[2-[4-(bromomethyl)-3-fluorophenyl]phenyl]-2-trityltetrazole has a molecular weight of 575.49 g/mol, XLogP of 7.88, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-(bromomethyl)-3-fluorophenyl]phenyl]-2-trityltetrazole is sourced from PubChem (CID 67921408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).