2-(4-methoxyphenyl)-N-[3-(trifluoromethyl)phenyl]quinazolin-4-amine

C22H16F3N3O — CID 7765602

IUPAC2-(4-methoxyphenyl)-N-[3-(trifluoromethyl)phenyl]quinazolin-4-amine
SMILESCOc1ccc(-c2nc(Nc3cccc(C(F)(F)F)c3)c3ccccc3n2)cc1
InChIInChI=1S/C22H16F3N3O/c1-29-17-11-9-14(10-12-17)20-27-19-8-3-2-7-18(19)21(28-20)26-16-6-4-5-15(13-16)22(23,24)25/h2-13H,1H3,(H,26,27,28)
InChIKeyKEQFFXAZQWXGDB-UHFFFAOYSA-N
MW395.38 g/mol
LogP6.07
Rot. Bonds4

About 2-(4-methoxyphenyl)-N-[3-(trifluoromethyl)phenyl]quinazolin-4-amine

2-(4-methoxyphenyl)-N-[3-(trifluoromethyl)phenyl]quinazolin-4-amine (PubChem CID 7765602) has the molecular formula C22H16F3N3O and a molecular weight of 395.38 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-N-[3-(trifluoromethyl)phenyl]quinazolin-4-amine.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-N-[3-(trifluoromethyl)phenyl]quinazolin-4-amine
PubChem CID7765602
Molecular FormulaC22H16F3N3O
Molecular Weight395.38 g/mol
Exact Mass395.12
IUPAC Name2-(4-methoxyphenyl)-N-[3-(trifluoromethyl)phenyl]quinazolin-4-amine
SMILESCOc1ccc(-c2nc(Nc3cccc(C(F)(F)F)c3)c3ccccc3n2)cc1
InChIInChI=1S/C22H16F3N3O/c1-29-17-11-9-14(10-12-17)20-27-19-8-3-2-7-18(19)21(28-20)26-16-6-4-5-15(13-16)22(23,24)25/h2-13H,1H3,(H,26,27,28)
InChIKeyKEQFFXAZQWXGDB-UHFFFAOYSA-N
XLogP6.07
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.38
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-N-[3-(trifluoromethyl)phenyl]quinazolin-4-amine?
The IUPAC name of 2-(4-methoxyphenyl)-N-[3-(trifluoromethyl)phenyl]quinazolin-4-amine (CID 7765602) is 2-(4-methoxyphenyl)-N-[3-(trifluoromethyl)phenyl]quinazolin-4-amine.
What is the SMILES notation for 2-(4-methoxyphenyl)-N-[3-(trifluoromethyl)phenyl]quinazolin-4-amine?
The canonical SMILES for 2-(4-methoxyphenyl)-N-[3-(trifluoromethyl)phenyl]quinazolin-4-amine is COc1ccc(-c2nc(Nc3cccc(C(F)(F)F)c3)c3ccccc3n2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-N-[3-(trifluoromethyl)phenyl]quinazolin-4-amine?
The InChIKey is KEQFFXAZQWXGDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N3O/c1-29-17-11-9-14(10-12-17)20-27-19-8-3-2-7-18(19)21(28-20)26-16-6-4-5-15(13-16)22(23,24)25/h2-13H,1H3,(H,26,27,28).
What are the key properties of 2-(4-methoxyphenyl)-N-[3-(trifluoromethyl)phenyl]quinazolin-4-amine?
2-(4-methoxyphenyl)-N-[3-(trifluoromethyl)phenyl]quinazolin-4-amine has a molecular weight of 395.38 g/mol, XLogP of 6.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-N-[3-(trifluoromethyl)phenyl]quinazolin-4-amine is sourced from PubChem (CID 7765602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).