(4Z)-3-benzyl-4-benzylidene-2-[bromo(difluoro)methyl]quinazoline

C23H17BrF2N2 — CID 56945227

IUPAC(4Z)-3-benzyl-4-benzylidene-2-[bromo(difluoro)methyl]quinazoline
SMILESFC(F)(Br)C1=Nc2ccccc2/C(=C/c2ccccc2)N1Cc1ccccc1
InChIInChI=1S/C23H17BrF2N2/c24-23(25,26)22-27-20-14-8-7-13-19(20)21(15-17-9-3-1-4-10-17)28(22)16-18-11-5-2-6-12-18/h1-15H,16H2/b21-15-
InChIKeyNGLLYLQPFHYISY-QNGOZBTKSA-N
MW439.30 g/mol
LogP6.72
Rot. Bonds4

About (4Z)-3-benzyl-4-benzylidene-2-[bromo(difluoro)methyl]quinazoline

(4Z)-3-benzyl-4-benzylidene-2-[bromo(difluoro)methyl]quinazoline (PubChem CID 56945227) has the molecular formula C23H17BrF2N2 and a molecular weight of 439.30 g/mol. Its IUPAC name is (4Z)-3-benzyl-4-benzylidene-2-[bromo(difluoro)methyl]quinazoline.

Molecular Properties

Compound Name(4Z)-3-benzyl-4-benzylidene-2-[bromo(difluoro)methyl]quinazoline
PubChem CID56945227
Molecular FormulaC23H17BrF2N2
Molecular Weight439.30 g/mol
Exact Mass438.05
IUPAC Name(4Z)-3-benzyl-4-benzylidene-2-[bromo(difluoro)methyl]quinazoline
SMILESFC(F)(Br)C1=Nc2ccccc2/C(=C/c2ccccc2)N1Cc1ccccc1
InChIInChI=1S/C23H17BrF2N2/c24-23(25,26)22-27-20-14-8-7-13-19(20)21(15-17-9-3-1-4-10-17)28(22)16-18-11-5-2-6-12-18/h1-15H,16H2/b21-15-
InChIKeyNGLLYLQPFHYISY-QNGOZBTKSA-N
XLogP6.72
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.30
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4Z)-3-benzyl-4-benzylidene-2-[bromo(difluoro)methyl]quinazoline?
The IUPAC name of (4Z)-3-benzyl-4-benzylidene-2-[bromo(difluoro)methyl]quinazoline (CID 56945227) is (4Z)-3-benzyl-4-benzylidene-2-[bromo(difluoro)methyl]quinazoline.
What is the SMILES notation for (4Z)-3-benzyl-4-benzylidene-2-[bromo(difluoro)methyl]quinazoline?
The canonical SMILES for (4Z)-3-benzyl-4-benzylidene-2-[bromo(difluoro)methyl]quinazoline is FC(F)(Br)C1=Nc2ccccc2/C(=C/c2ccccc2)N1Cc1ccccc1.
What is the InChIKey of (4Z)-3-benzyl-4-benzylidene-2-[bromo(difluoro)methyl]quinazoline?
The InChIKey is NGLLYLQPFHYISY-QNGOZBTKSA-N. The full InChI is InChI=1S/C23H17BrF2N2/c24-23(25,26)22-27-20-14-8-7-13-19(20)21(15-17-9-3-1-4-10-17)28(22)16-18-11-5-2-6-12-18/h1-15H,16H2/b21-15-.
What are the key properties of (4Z)-3-benzyl-4-benzylidene-2-[bromo(difluoro)methyl]quinazoline?
(4Z)-3-benzyl-4-benzylidene-2-[bromo(difluoro)methyl]quinazoline has a molecular weight of 439.30 g/mol, XLogP of 6.72, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-3-benzyl-4-benzylidene-2-[bromo(difluoro)methyl]quinazoline is sourced from PubChem (CID 56945227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).