4-(2,2-difluoroethyl)-5,6-difluoro-4-(4-fluorophenyl)-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one

C18H12F8N2O — CID 11853814

IUPAC4-(2,2-difluoroethyl)-5,6-difluoro-4-(4-fluorophenyl)-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one
SMILESO=C1Nc2ccc(F)c(F)c2C(CC(F)F)(c2ccc(F)cc2)N1CC(F)(F)F
InChIInChI=1S/C18H12F8N2O/c19-10-3-1-9(2-4-10)17(7-13(21)22)14-12(6-5-11(20)15(14)23)27-16(29)28(17)8-18(24,25)26/h1-6,13H,7-8H2,(H,27,29)
InChIKeyMDQWWLFECZBWGW-UHFFFAOYSA-N
MW424.29 g/mol
LogP5.41
Rot. Bonds4

About 4-(2,2-difluoroethyl)-5,6-difluoro-4-(4-fluorophenyl)-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one

4-(2,2-difluoroethyl)-5,6-difluoro-4-(4-fluorophenyl)-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one (PubChem CID 11853814) has the molecular formula C18H12F8N2O and a molecular weight of 424.29 g/mol. Its IUPAC name is 4-(2,2-difluoroethyl)-5,6-difluoro-4-(4-fluorophenyl)-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one.

Molecular Properties

Compound Name4-(2,2-difluoroethyl)-5,6-difluoro-4-(4-fluorophenyl)-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one
PubChem CID11853814
Molecular FormulaC18H12F8N2O
Molecular Weight424.29 g/mol
Exact Mass424.08
IUPAC Name4-(2,2-difluoroethyl)-5,6-difluoro-4-(4-fluorophenyl)-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one
SMILESO=C1Nc2ccc(F)c(F)c2C(CC(F)F)(c2ccc(F)cc2)N1CC(F)(F)F
InChIInChI=1S/C18H12F8N2O/c19-10-3-1-9(2-4-10)17(7-13(21)22)14-12(6-5-11(20)15(14)23)27-16(29)28(17)8-18(24,25)26/h1-6,13H,7-8H2,(H,27,29)
InChIKeyMDQWWLFECZBWGW-UHFFFAOYSA-N
XLogP5.41
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.29
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2-difluoroethyl)-5,6-difluoro-4-(4-fluorophenyl)-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one?
The IUPAC name of 4-(2,2-difluoroethyl)-5,6-difluoro-4-(4-fluorophenyl)-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one (CID 11853814) is 4-(2,2-difluoroethyl)-5,6-difluoro-4-(4-fluorophenyl)-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one.
What is the SMILES notation for 4-(2,2-difluoroethyl)-5,6-difluoro-4-(4-fluorophenyl)-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one?
The canonical SMILES for 4-(2,2-difluoroethyl)-5,6-difluoro-4-(4-fluorophenyl)-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one is O=C1Nc2ccc(F)c(F)c2C(CC(F)F)(c2ccc(F)cc2)N1CC(F)(F)F.
What is the InChIKey of 4-(2,2-difluoroethyl)-5,6-difluoro-4-(4-fluorophenyl)-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one?
The InChIKey is MDQWWLFECZBWGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F8N2O/c19-10-3-1-9(2-4-10)17(7-13(21)22)14-12(6-5-11(20)15(14)23)27-16(29)28(17)8-18(24,25)26/h1-6,13H,7-8H2,(H,27,29).
What are the key properties of 4-(2,2-difluoroethyl)-5,6-difluoro-4-(4-fluorophenyl)-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one?
4-(2,2-difluoroethyl)-5,6-difluoro-4-(4-fluorophenyl)-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one has a molecular weight of 424.29 g/mol, XLogP of 5.41, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-difluoroethyl)-5,6-difluoro-4-(4-fluorophenyl)-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one is sourced from PubChem (CID 11853814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).