2-(4-fluoroanilino)-7-[3-(trifluoromethyl)phenyl]-7,8-dihydro-6H-quinazolin-5-one

C21H15F4N3O — CID 170912417

IUPAC2-(4-fluoroanilino)-7-[3-(trifluoromethyl)phenyl]-7,8-dihydro-6H-quinazolin-5-one
SMILESO=C1CC(c2cccc(C(F)(F)F)c2)Cc2nc(Nc3ccc(F)cc3)ncc21
InChIInChI=1S/C21H15F4N3O/c22-15-4-6-16(7-5-15)27-20-26-11-17-18(28-20)9-13(10-19(17)29)12-2-1-3-14(8-12)21(23,24)25/h1-8,11,13H,9-10H2,(H,26,27,28)
InChIKeyHUTUNZYTYXJHEB-UHFFFAOYSA-N
MW401.36 g/mol
LogP5.29
Rot. Bonds3

About 2-(4-fluoroanilino)-7-[3-(trifluoromethyl)phenyl]-7,8-dihydro-6H-quinazolin-5-one

2-(4-fluoroanilino)-7-[3-(trifluoromethyl)phenyl]-7,8-dihydro-6H-quinazolin-5-one (PubChem CID 170912417) has the molecular formula C21H15F4N3O and a molecular weight of 401.36 g/mol. Its IUPAC name is 2-(4-fluoroanilino)-7-[3-(trifluoromethyl)phenyl]-7,8-dihydro-6H-quinazolin-5-one.

Molecular Properties

Compound Name2-(4-fluoroanilino)-7-[3-(trifluoromethyl)phenyl]-7,8-dihydro-6H-quinazolin-5-one
PubChem CID170912417
Molecular FormulaC21H15F4N3O
Molecular Weight401.36 g/mol
Exact Mass401.12
IUPAC Name2-(4-fluoroanilino)-7-[3-(trifluoromethyl)phenyl]-7,8-dihydro-6H-quinazolin-5-one
SMILESO=C1CC(c2cccc(C(F)(F)F)c2)Cc2nc(Nc3ccc(F)cc3)ncc21
InChIInChI=1S/C21H15F4N3O/c22-15-4-6-16(7-5-15)27-20-26-11-17-18(28-20)9-13(10-19(17)29)12-2-1-3-14(8-12)21(23,24)25/h1-8,11,13H,9-10H2,(H,26,27,28)
InChIKeyHUTUNZYTYXJHEB-UHFFFAOYSA-N
XLogP5.29
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.36
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoroanilino)-7-[3-(trifluoromethyl)phenyl]-7,8-dihydro-6H-quinazolin-5-one?
The IUPAC name of 2-(4-fluoroanilino)-7-[3-(trifluoromethyl)phenyl]-7,8-dihydro-6H-quinazolin-5-one (CID 170912417) is 2-(4-fluoroanilino)-7-[3-(trifluoromethyl)phenyl]-7,8-dihydro-6H-quinazolin-5-one.
What is the SMILES notation for 2-(4-fluoroanilino)-7-[3-(trifluoromethyl)phenyl]-7,8-dihydro-6H-quinazolin-5-one?
The canonical SMILES for 2-(4-fluoroanilino)-7-[3-(trifluoromethyl)phenyl]-7,8-dihydro-6H-quinazolin-5-one is O=C1CC(c2cccc(C(F)(F)F)c2)Cc2nc(Nc3ccc(F)cc3)ncc21.
What is the InChIKey of 2-(4-fluoroanilino)-7-[3-(trifluoromethyl)phenyl]-7,8-dihydro-6H-quinazolin-5-one?
The InChIKey is HUTUNZYTYXJHEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F4N3O/c22-15-4-6-16(7-5-15)27-20-26-11-17-18(28-20)9-13(10-19(17)29)12-2-1-3-14(8-12)21(23,24)25/h1-8,11,13H,9-10H2,(H,26,27,28).
What are the key properties of 2-(4-fluoroanilino)-7-[3-(trifluoromethyl)phenyl]-7,8-dihydro-6H-quinazolin-5-one?
2-(4-fluoroanilino)-7-[3-(trifluoromethyl)phenyl]-7,8-dihydro-6H-quinazolin-5-one has a molecular weight of 401.36 g/mol, XLogP of 5.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoroanilino)-7-[3-(trifluoromethyl)phenyl]-7,8-dihydro-6H-quinazolin-5-one is sourced from PubChem (CID 170912417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).