5,6,8-trifluoro-N-[2-(4-methoxy-3-methylphenyl)ethyl]quinazolin-4-amine

C18H16F3N3O — CID 59222949

IUPAC5,6,8-trifluoro-N-[2-(4-methoxy-3-methylphenyl)ethyl]quinazolin-4-amine
SMILESCOc1ccc(CCNc2ncnc3c(F)cc(F)c(F)c23)cc1C
InChIInChI=1S/C18H16F3N3O/c1-10-7-11(3-4-14(10)25-2)5-6-22-18-15-16(21)12(19)8-13(20)17(15)23-9-24-18/h3-4,7-9H,5-6H2,1-2H3,(H,22,23,24)
InChIKeyIGFSXKGSVBCYJP-UHFFFAOYSA-N
MW347.34 g/mol
LogP4.02
Rot. Bonds5

About 5,6,8-trifluoro-N-[2-(4-methoxy-3-methylphenyl)ethyl]quinazolin-4-amine

5,6,8-trifluoro-N-[2-(4-methoxy-3-methylphenyl)ethyl]quinazolin-4-amine (PubChem CID 59222949) has the molecular formula C18H16F3N3O and a molecular weight of 347.34 g/mol. Its IUPAC name is 5,6,8-trifluoro-N-[2-(4-methoxy-3-methylphenyl)ethyl]quinazolin-4-amine.

Molecular Properties

Compound Name5,6,8-trifluoro-N-[2-(4-methoxy-3-methylphenyl)ethyl]quinazolin-4-amine
PubChem CID59222949
Molecular FormulaC18H16F3N3O
Molecular Weight347.34 g/mol
Exact Mass347.12
IUPAC Name5,6,8-trifluoro-N-[2-(4-methoxy-3-methylphenyl)ethyl]quinazolin-4-amine
SMILESCOc1ccc(CCNc2ncnc3c(F)cc(F)c(F)c23)cc1C
InChIInChI=1S/C18H16F3N3O/c1-10-7-11(3-4-14(10)25-2)5-6-22-18-15-16(21)12(19)8-13(20)17(15)23-9-24-18/h3-4,7-9H,5-6H2,1-2H3,(H,22,23,24)
InChIKeyIGFSXKGSVBCYJP-UHFFFAOYSA-N
XLogP4.02
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.34
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 5,6,8-trifluoro-N-[2-(4-methoxy-3-methylphenyl)ethyl]quinazolin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5,6,8-trifluoro-N-[2-(4-methoxy-3-methylphenyl)ethyl]quinazolin-4-amine?
The IUPAC name of 5,6,8-trifluoro-N-[2-(4-methoxy-3-methylphenyl)ethyl]quinazolin-4-amine (CID 59222949) is 5,6,8-trifluoro-N-[2-(4-methoxy-3-methylphenyl)ethyl]quinazolin-4-amine.
What is the SMILES notation for 5,6,8-trifluoro-N-[2-(4-methoxy-3-methylphenyl)ethyl]quinazolin-4-amine?
The canonical SMILES for 5,6,8-trifluoro-N-[2-(4-methoxy-3-methylphenyl)ethyl]quinazolin-4-amine is COc1ccc(CCNc2ncnc3c(F)cc(F)c(F)c23)cc1C.
What is the InChIKey of 5,6,8-trifluoro-N-[2-(4-methoxy-3-methylphenyl)ethyl]quinazolin-4-amine?
The InChIKey is IGFSXKGSVBCYJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O/c1-10-7-11(3-4-14(10)25-2)5-6-22-18-15-16(21)12(19)8-13(20)17(15)23-9-24-18/h3-4,7-9H,5-6H2,1-2H3,(H,22,23,24).
What are the key properties of 5,6,8-trifluoro-N-[2-(4-methoxy-3-methylphenyl)ethyl]quinazolin-4-amine?
5,6,8-trifluoro-N-[2-(4-methoxy-3-methylphenyl)ethyl]quinazolin-4-amine has a molecular weight of 347.34 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,8-trifluoro-N-[2-(4-methoxy-3-methylphenyl)ethyl]quinazolin-4-amine is sourced from PubChem (CID 59222949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).