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

C18H14F6N2O — CID 11853815

IUPAC4-ethyl-5,6-difluoro-4-(4-fluorophenyl)-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one
SMILESCCC1(c2ccc(F)cc2)c2c(ccc(F)c2F)NC(=O)N1CC(F)(F)F
InChIInChI=1S/C18H14F6N2O/c1-2-17(10-3-5-11(19)6-4-10)14-13(8-7-12(20)15(14)21)25-16(27)26(17)9-18(22,23)24/h3-8H,2,9H2,1H3,(H,25,27)
InChIKeyAZNVVKLQQWCPQJ-UHFFFAOYSA-N
MW388.31 g/mol
LogP5.17
Rot. Bonds3

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

4-ethyl-5,6-difluoro-4-(4-fluorophenyl)-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one (PubChem CID 11853815) has the molecular formula C18H14F6N2O and a molecular weight of 388.31 g/mol. Its IUPAC name is 4-ethyl-5,6-difluoro-4-(4-fluorophenyl)-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one.

Molecular Properties

Compound Name4-ethyl-5,6-difluoro-4-(4-fluorophenyl)-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one
PubChem CID11853815
Molecular FormulaC18H14F6N2O
Molecular Weight388.31 g/mol
Exact Mass388.10
IUPAC Name4-ethyl-5,6-difluoro-4-(4-fluorophenyl)-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one
SMILESCCC1(c2ccc(F)cc2)c2c(ccc(F)c2F)NC(=O)N1CC(F)(F)F
InChIInChI=1S/C18H14F6N2O/c1-2-17(10-3-5-11(19)6-4-10)14-13(8-7-12(20)15(14)21)25-16(27)26(17)9-18(22,23)24/h3-8H,2,9H2,1H3,(H,25,27)
InChIKeyAZNVVKLQQWCPQJ-UHFFFAOYSA-N
XLogP5.17
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.31
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-5,6-difluoro-4-(4-fluorophenyl)-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one?
The IUPAC name of 4-ethyl-5,6-difluoro-4-(4-fluorophenyl)-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one (CID 11853815) is 4-ethyl-5,6-difluoro-4-(4-fluorophenyl)-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one.
What is the SMILES notation for 4-ethyl-5,6-difluoro-4-(4-fluorophenyl)-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one?
The canonical SMILES for 4-ethyl-5,6-difluoro-4-(4-fluorophenyl)-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one is CCC1(c2ccc(F)cc2)c2c(ccc(F)c2F)NC(=O)N1CC(F)(F)F.
What is the InChIKey of 4-ethyl-5,6-difluoro-4-(4-fluorophenyl)-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one?
The InChIKey is AZNVVKLQQWCPQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F6N2O/c1-2-17(10-3-5-11(19)6-4-10)14-13(8-7-12(20)15(14)21)25-16(27)26(17)9-18(22,23)24/h3-8H,2,9H2,1H3,(H,25,27).
What are the key properties of 4-ethyl-5,6-difluoro-4-(4-fluorophenyl)-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one?
4-ethyl-5,6-difluoro-4-(4-fluorophenyl)-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one has a molecular weight of 388.31 g/mol, XLogP of 5.17, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-5,6-difluoro-4-(4-fluorophenyl)-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one is sourced from PubChem (CID 11853815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).