4-[2-(4-bromophenyl)ethynyl]-2-(trichloromethyl)quinazoline

C17H8BrCl3N2 — CID 102450096

IUPAC4-[2-(4-bromophenyl)ethynyl]-2-(trichloromethyl)quinazoline
SMILESClC(Cl)(Cl)c1nc(C#Cc2ccc(Br)cc2)c2ccccc2n1
InChIInChI=1S/C17H8BrCl3N2/c18-12-8-5-11(6-9-12)7-10-15-13-3-1-2-4-14(13)22-16(23-15)17(19,20)21/h1-6,8-9H
InChIKeyBTDPUEFMIFLYLF-UHFFFAOYSA-N
MW426.53 g/mol
LogP5.62
Rot. Bonds

About 4-[2-(4-bromophenyl)ethynyl]-2-(trichloromethyl)quinazoline

4-[2-(4-bromophenyl)ethynyl]-2-(trichloromethyl)quinazoline (PubChem CID 102450096) has the molecular formula C17H8BrCl3N2 and a molecular weight of 426.53 g/mol. Its IUPAC name is 4-[2-(4-bromophenyl)ethynyl]-2-(trichloromethyl)quinazoline.

Molecular Properties

Compound Name4-[2-(4-bromophenyl)ethynyl]-2-(trichloromethyl)quinazoline
PubChem CID102450096
Molecular FormulaC17H8BrCl3N2
Molecular Weight426.53 g/mol
Exact Mass423.89
IUPAC Name4-[2-(4-bromophenyl)ethynyl]-2-(trichloromethyl)quinazoline
SMILESClC(Cl)(Cl)c1nc(C#Cc2ccc(Br)cc2)c2ccccc2n1
InChIInChI=1S/C17H8BrCl3N2/c18-12-8-5-11(6-9-12)7-10-15-13-3-1-2-4-14(13)22-16(23-15)17(19,20)21/h1-6,8-9H
InChIKeyBTDPUEFMIFLYLF-UHFFFAOYSA-N
XLogP5.62
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.53
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-bromophenyl)ethynyl]-2-(trichloromethyl)quinazoline?
The IUPAC name of 4-[2-(4-bromophenyl)ethynyl]-2-(trichloromethyl)quinazoline (CID 102450096) is 4-[2-(4-bromophenyl)ethynyl]-2-(trichloromethyl)quinazoline.
What is the SMILES notation for 4-[2-(4-bromophenyl)ethynyl]-2-(trichloromethyl)quinazoline?
The canonical SMILES for 4-[2-(4-bromophenyl)ethynyl]-2-(trichloromethyl)quinazoline is ClC(Cl)(Cl)c1nc(C#Cc2ccc(Br)cc2)c2ccccc2n1.
What is the InChIKey of 4-[2-(4-bromophenyl)ethynyl]-2-(trichloromethyl)quinazoline?
The InChIKey is BTDPUEFMIFLYLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8BrCl3N2/c18-12-8-5-11(6-9-12)7-10-15-13-3-1-2-4-14(13)22-16(23-15)17(19,20)21/h1-6,8-9H.
What are the key properties of 4-[2-(4-bromophenyl)ethynyl]-2-(trichloromethyl)quinazoline?
4-[2-(4-bromophenyl)ethynyl]-2-(trichloromethyl)quinazoline has a molecular weight of 426.53 g/mol, XLogP of 5.62, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-bromophenyl)ethynyl]-2-(trichloromethyl)quinazoline is sourced from PubChem (CID 102450096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).