[8-methoxy-2-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]diazene

C16H11F3N4O — CID 71193041

IUPAC[8-methoxy-2-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]diazene
SMILES[H]/N=N/c1nc(-c2ccccc2C(F)(F)F)nc2c(OC)cccc12
InChIInChI=1S/C16H11F3N4O/c1-24-12-8-4-6-10-13(12)21-14(22-15(10)23-20)9-5-2-3-7-11(9)16(17,18)19/h2-8,20H,1H3/b23-20+
InChIKeyNUBQMMUFKFDXOG-BSYVCWPDSA-N
MW332.29 g/mol
LogP4.99
Rot. Bonds3

About [8-methoxy-2-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]diazene

[8-methoxy-2-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]diazene (PubChem CID 71193041) has the molecular formula C16H11F3N4O and a molecular weight of 332.29 g/mol. Its IUPAC name is [8-methoxy-2-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]diazene.

Molecular Properties

Compound Name[8-methoxy-2-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]diazene
PubChem CID71193041
Molecular FormulaC16H11F3N4O
Molecular Weight332.29 g/mol
Exact Mass332.09
IUPAC Name[8-methoxy-2-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]diazene
SMILES[H]/N=N/c1nc(-c2ccccc2C(F)(F)F)nc2c(OC)cccc12
InChIInChI=1S/C16H11F3N4O/c1-24-12-8-4-6-10-13(12)21-14(22-15(10)23-20)9-5-2-3-7-11(9)16(17,18)19/h2-8,20H,1H3/b23-20+
InChIKeyNUBQMMUFKFDXOG-BSYVCWPDSA-N
XLogP4.99
TPSA71.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.29
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [8-methoxy-2-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]diazene?
The IUPAC name of [8-methoxy-2-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]diazene (CID 71193041) is [8-methoxy-2-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]diazene.
What is the SMILES notation for [8-methoxy-2-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]diazene?
The canonical SMILES for [8-methoxy-2-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]diazene is [H]/N=N/c1nc(-c2ccccc2C(F)(F)F)nc2c(OC)cccc12.
What is the InChIKey of [8-methoxy-2-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]diazene?
The InChIKey is NUBQMMUFKFDXOG-BSYVCWPDSA-N. The full InChI is InChI=1S/C16H11F3N4O/c1-24-12-8-4-6-10-13(12)21-14(22-15(10)23-20)9-5-2-3-7-11(9)16(17,18)19/h2-8,20H,1H3/b23-20+.
What are the key properties of [8-methoxy-2-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]diazene?
[8-methoxy-2-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]diazene has a molecular weight of 332.29 g/mol, XLogP of 4.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [8-methoxy-2-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]diazene is sourced from PubChem (CID 71193041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).