N-(4-bromophenyl)-2-(trichloromethyl)quinazolin-4-amine

C15H9BrCl3N3 — CID 45273444

IUPACN-(4-bromophenyl)-2-(trichloromethyl)quinazolin-4-amine
SMILESClC(Cl)(Cl)c1nc(Nc2ccc(Br)cc2)c2ccccc2n1
InChIInChI=1S/C15H9BrCl3N3/c16-9-5-7-10(8-6-9)20-13-11-3-1-2-4-12(11)21-14(22-13)15(17,18)19/h1-8H,(H,20,21,22)
InChIKeyGNNYHGVACSMUHY-UHFFFAOYSA-N
MW417.52 g/mol
LogP5.96
Rot. Bonds2

About N-(4-bromophenyl)-2-(trichloromethyl)quinazolin-4-amine

N-(4-bromophenyl)-2-(trichloromethyl)quinazolin-4-amine (PubChem CID 45273444) has the molecular formula C15H9BrCl3N3 and a molecular weight of 417.52 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-(trichloromethyl)quinazolin-4-amine.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-(trichloromethyl)quinazolin-4-amine
PubChem CID45273444
Molecular FormulaC15H9BrCl3N3
Molecular Weight417.52 g/mol
Exact Mass414.90
IUPAC NameN-(4-bromophenyl)-2-(trichloromethyl)quinazolin-4-amine
SMILESClC(Cl)(Cl)c1nc(Nc2ccc(Br)cc2)c2ccccc2n1
InChIInChI=1S/C15H9BrCl3N3/c16-9-5-7-10(8-6-9)20-13-11-3-1-2-4-12(11)21-14(22-13)15(17,18)19/h1-8H,(H,20,21,22)
InChIKeyGNNYHGVACSMUHY-UHFFFAOYSA-N
XLogP5.96
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.52
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-(trichloromethyl)quinazolin-4-amine?
The IUPAC name of N-(4-bromophenyl)-2-(trichloromethyl)quinazolin-4-amine (CID 45273444) is N-(4-bromophenyl)-2-(trichloromethyl)quinazolin-4-amine.
What is the SMILES notation for N-(4-bromophenyl)-2-(trichloromethyl)quinazolin-4-amine?
The canonical SMILES for N-(4-bromophenyl)-2-(trichloromethyl)quinazolin-4-amine is ClC(Cl)(Cl)c1nc(Nc2ccc(Br)cc2)c2ccccc2n1.
What is the InChIKey of N-(4-bromophenyl)-2-(trichloromethyl)quinazolin-4-amine?
The InChIKey is GNNYHGVACSMUHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrCl3N3/c16-9-5-7-10(8-6-9)20-13-11-3-1-2-4-12(11)21-14(22-13)15(17,18)19/h1-8H,(H,20,21,22).
What are the key properties of N-(4-bromophenyl)-2-(trichloromethyl)quinazolin-4-amine?
N-(4-bromophenyl)-2-(trichloromethyl)quinazolin-4-amine has a molecular weight of 417.52 g/mol, XLogP of 5.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-2-(trichloromethyl)quinazolin-4-amine is sourced from PubChem (CID 45273444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).