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

C18H15F5N2O — CID 11855916

IUPAC4-ethyl-5,6-difluoro-4-phenyl-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one
SMILESCCC1(c2ccccc2)c2c(ccc(F)c2F)NC(=O)N1CC(F)(F)F
InChIInChI=1S/C18H15F5N2O/c1-2-17(11-6-4-3-5-7-11)14-13(9-8-12(19)15(14)20)24-16(26)25(17)10-18(21,22)23/h3-9H,2,10H2,1H3,(H,24,26)
InChIKeyMAXRGTBWPFFQRF-UHFFFAOYSA-N
MW370.32 g/mol
LogP5.03
Rot. Bonds3

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

4-ethyl-5,6-difluoro-4-phenyl-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one (PubChem CID 11855916) has the molecular formula C18H15F5N2O and a molecular weight of 370.32 g/mol. Its IUPAC name is 4-ethyl-5,6-difluoro-4-phenyl-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one.

Molecular Properties

Compound Name4-ethyl-5,6-difluoro-4-phenyl-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one
PubChem CID11855916
Molecular FormulaC18H15F5N2O
Molecular Weight370.32 g/mol
Exact Mass370.11
IUPAC Name4-ethyl-5,6-difluoro-4-phenyl-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one
SMILESCCC1(c2ccccc2)c2c(ccc(F)c2F)NC(=O)N1CC(F)(F)F
InChIInChI=1S/C18H15F5N2O/c1-2-17(11-6-4-3-5-7-11)14-13(9-8-12(19)15(14)20)24-16(26)25(17)10-18(21,22)23/h3-9H,2,10H2,1H3,(H,24,26)
InChIKeyMAXRGTBWPFFQRF-UHFFFAOYSA-N
XLogP5.03
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.32
LogP ≤ 55.03
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-phenyl-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one?
The IUPAC name of 4-ethyl-5,6-difluoro-4-phenyl-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one (CID 11855916) is 4-ethyl-5,6-difluoro-4-phenyl-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one.
What is the SMILES notation for 4-ethyl-5,6-difluoro-4-phenyl-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one?
The canonical SMILES for 4-ethyl-5,6-difluoro-4-phenyl-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one is CCC1(c2ccccc2)c2c(ccc(F)c2F)NC(=O)N1CC(F)(F)F.
What is the InChIKey of 4-ethyl-5,6-difluoro-4-phenyl-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one?
The InChIKey is MAXRGTBWPFFQRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F5N2O/c1-2-17(11-6-4-3-5-7-11)14-13(9-8-12(19)15(14)20)24-16(26)25(17)10-18(21,22)23/h3-9H,2,10H2,1H3,(H,24,26).
What are the key properties of 4-ethyl-5,6-difluoro-4-phenyl-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one?
4-ethyl-5,6-difluoro-4-phenyl-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one has a molecular weight of 370.32 g/mol, XLogP of 5.03, 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-phenyl-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one is sourced from PubChem (CID 11855916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).