1,8-dimethyl-3-[4-(trifluoromethyl)phenyl]-2H-quinazolin-3-ium

C17H16F3N2+ — CID 21342212

IUPAC1,8-dimethyl-3-[4-(trifluoromethyl)phenyl]-2H-quinazolin-3-ium
SMILESCc1cccc2c1N(C)C[N+](c1ccc(C(F)(F)F)cc1)=C2
InChIInChI=1S/C17H16F3N2/c1-12-4-3-5-13-10-22(11-21(2)16(12)13)15-8-6-14(7-9-15)17(18,19)20/h3-10H,11H2,1-2H3/q+1
InChIKeyVELMJLGMLOUWFL-UHFFFAOYSA-N
MW305.32 g/mol
LogP4.18
Rot. Bonds1

About 1,8-dimethyl-3-[4-(trifluoromethyl)phenyl]-2H-quinazolin-3-ium

1,8-dimethyl-3-[4-(trifluoromethyl)phenyl]-2H-quinazolin-3-ium (PubChem CID 21342212) has the molecular formula C17H16F3N2+ and a molecular weight of 305.32 g/mol. Its IUPAC name is 1,8-dimethyl-3-[4-(trifluoromethyl)phenyl]-2H-quinazolin-3-ium.

Molecular Properties

Compound Name1,8-dimethyl-3-[4-(trifluoromethyl)phenyl]-2H-quinazolin-3-ium
PubChem CID21342212
Molecular FormulaC17H16F3N2+
Molecular Weight305.32 g/mol
Exact Mass305.13
IUPAC Name1,8-dimethyl-3-[4-(trifluoromethyl)phenyl]-2H-quinazolin-3-ium
SMILESCc1cccc2c1N(C)C[N+](c1ccc(C(F)(F)F)cc1)=C2
InChIInChI=1S/C17H16F3N2/c1-12-4-3-5-13-10-22(11-21(2)16(12)13)15-8-6-14(7-9-15)17(18,19)20/h3-10H,11H2,1-2H3/q+1
InChIKeyVELMJLGMLOUWFL-UHFFFAOYSA-N
XLogP4.18
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.32
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,8-dimethyl-3-[4-(trifluoromethyl)phenyl]-2H-quinazolin-3-ium?
The IUPAC name of 1,8-dimethyl-3-[4-(trifluoromethyl)phenyl]-2H-quinazolin-3-ium (CID 21342212) is 1,8-dimethyl-3-[4-(trifluoromethyl)phenyl]-2H-quinazolin-3-ium.
What is the SMILES notation for 1,8-dimethyl-3-[4-(trifluoromethyl)phenyl]-2H-quinazolin-3-ium?
The canonical SMILES for 1,8-dimethyl-3-[4-(trifluoromethyl)phenyl]-2H-quinazolin-3-ium is Cc1cccc2c1N(C)C[N+](c1ccc(C(F)(F)F)cc1)=C2.
What is the InChIKey of 1,8-dimethyl-3-[4-(trifluoromethyl)phenyl]-2H-quinazolin-3-ium?
The InChIKey is VELMJLGMLOUWFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N2/c1-12-4-3-5-13-10-22(11-21(2)16(12)13)15-8-6-14(7-9-15)17(18,19)20/h3-10H,11H2,1-2H3/q+1.
What are the key properties of 1,8-dimethyl-3-[4-(trifluoromethyl)phenyl]-2H-quinazolin-3-ium?
1,8-dimethyl-3-[4-(trifluoromethyl)phenyl]-2H-quinazolin-3-ium has a molecular weight of 305.32 g/mol, XLogP of 4.18, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-dimethyl-3-[4-(trifluoromethyl)phenyl]-2H-quinazolin-3-ium is sourced from PubChem (CID 21342212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).