8-chloro-3-(5-chloro-2-propylanilino)-6-(trifluoromethyl)quinazolin-4-one

C18H14Cl2F3N3O — CID 122504907

IUPAC8-chloro-3-(5-chloro-2-propylanilino)-6-(trifluoromethyl)quinazolin-4-one
SMILESCCCc1ccc(Cl)cc1Nn1cnc2c(Cl)cc(C(F)(F)F)cc2c1=O
InChIInChI=1S/C18H14Cl2F3N3O/c1-2-3-10-4-5-12(19)8-15(10)25-26-9-24-16-13(17(26)27)6-11(7-14(16)20)18(21,22)23/h4-9,25H,2-3H2,1H3
InChIKeyCSAVBXJQGNBUEH-UHFFFAOYSA-N
MW416.23 g/mol
LogP5.55
Rot. Bonds4

About 8-chloro-3-(5-chloro-2-propylanilino)-6-(trifluoromethyl)quinazolin-4-one

8-chloro-3-(5-chloro-2-propylanilino)-6-(trifluoromethyl)quinazolin-4-one (PubChem CID 122504907) has the molecular formula C18H14Cl2F3N3O and a molecular weight of 416.23 g/mol. Its IUPAC name is 8-chloro-3-(5-chloro-2-propylanilino)-6-(trifluoromethyl)quinazolin-4-one.

Molecular Properties

Compound Name8-chloro-3-(5-chloro-2-propylanilino)-6-(trifluoromethyl)quinazolin-4-one
PubChem CID122504907
Molecular FormulaC18H14Cl2F3N3O
Molecular Weight416.23 g/mol
Exact Mass415.05
IUPAC Name8-chloro-3-(5-chloro-2-propylanilino)-6-(trifluoromethyl)quinazolin-4-one
SMILESCCCc1ccc(Cl)cc1Nn1cnc2c(Cl)cc(C(F)(F)F)cc2c1=O
InChIInChI=1S/C18H14Cl2F3N3O/c1-2-3-10-4-5-12(19)8-15(10)25-26-9-24-16-13(17(26)27)6-11(7-14(16)20)18(21,22)23/h4-9,25H,2-3H2,1H3
InChIKeyCSAVBXJQGNBUEH-UHFFFAOYSA-N
XLogP5.55
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.23
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-3-(5-chloro-2-propylanilino)-6-(trifluoromethyl)quinazolin-4-one?
The IUPAC name of 8-chloro-3-(5-chloro-2-propylanilino)-6-(trifluoromethyl)quinazolin-4-one (CID 122504907) is 8-chloro-3-(5-chloro-2-propylanilino)-6-(trifluoromethyl)quinazolin-4-one.
What is the SMILES notation for 8-chloro-3-(5-chloro-2-propylanilino)-6-(trifluoromethyl)quinazolin-4-one?
The canonical SMILES for 8-chloro-3-(5-chloro-2-propylanilino)-6-(trifluoromethyl)quinazolin-4-one is CCCc1ccc(Cl)cc1Nn1cnc2c(Cl)cc(C(F)(F)F)cc2c1=O.
What is the InChIKey of 8-chloro-3-(5-chloro-2-propylanilino)-6-(trifluoromethyl)quinazolin-4-one?
The InChIKey is CSAVBXJQGNBUEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2F3N3O/c1-2-3-10-4-5-12(19)8-15(10)25-26-9-24-16-13(17(26)27)6-11(7-14(16)20)18(21,22)23/h4-9,25H,2-3H2,1H3.
What are the key properties of 8-chloro-3-(5-chloro-2-propylanilino)-6-(trifluoromethyl)quinazolin-4-one?
8-chloro-3-(5-chloro-2-propylanilino)-6-(trifluoromethyl)quinazolin-4-one has a molecular weight of 416.23 g/mol, XLogP of 5.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-3-(5-chloro-2-propylanilino)-6-(trifluoromethyl)quinazolin-4-one is sourced from PubChem (CID 122504907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).