6-(difluoromethoxy)-3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]quinazolin-4-one

C18H12F6N2O2S — CID 71510894

IUPAC6-(difluoromethoxy)-3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]quinazolin-4-one
SMILESCc1cc(F)c(-n2cnc3ccc(OC(F)F)cc3c2=O)cc1SCC(F)(F)F
InChIInChI=1S/C18H12F6N2O2S/c1-9-4-12(19)14(6-15(9)29-7-18(22,23)24)26-8-25-13-3-2-10(28-17(20)21)5-11(13)16(26)27/h2-6,8,17H,7H2,1H3
InChIKeyGKGAEBKEGMLOES-UHFFFAOYSA-N
MW434.36 g/mol
LogP5.09
Rot. Bonds5

About 6-(difluoromethoxy)-3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]quinazolin-4-one

6-(difluoromethoxy)-3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]quinazolin-4-one (PubChem CID 71510894) has the molecular formula C18H12F6N2O2S and a molecular weight of 434.36 g/mol. Its IUPAC name is 6-(difluoromethoxy)-3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]quinazolin-4-one.

Molecular Properties

Compound Name6-(difluoromethoxy)-3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]quinazolin-4-one
PubChem CID71510894
Molecular FormulaC18H12F6N2O2S
Molecular Weight434.36 g/mol
Exact Mass434.05
IUPAC Name6-(difluoromethoxy)-3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]quinazolin-4-one
SMILESCc1cc(F)c(-n2cnc3ccc(OC(F)F)cc3c2=O)cc1SCC(F)(F)F
InChIInChI=1S/C18H12F6N2O2S/c1-9-4-12(19)14(6-15(9)29-7-18(22,23)24)26-8-25-13-3-2-10(28-17(20)21)5-11(13)16(26)27/h2-6,8,17H,7H2,1H3
InChIKeyGKGAEBKEGMLOES-UHFFFAOYSA-N
XLogP5.09
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.36
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(difluoromethoxy)-3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]quinazolin-4-one?
The IUPAC name of 6-(difluoromethoxy)-3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]quinazolin-4-one (CID 71510894) is 6-(difluoromethoxy)-3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]quinazolin-4-one.
What is the SMILES notation for 6-(difluoromethoxy)-3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]quinazolin-4-one?
The canonical SMILES for 6-(difluoromethoxy)-3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]quinazolin-4-one is Cc1cc(F)c(-n2cnc3ccc(OC(F)F)cc3c2=O)cc1SCC(F)(F)F.
What is the InChIKey of 6-(difluoromethoxy)-3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]quinazolin-4-one?
The InChIKey is GKGAEBKEGMLOES-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F6N2O2S/c1-9-4-12(19)14(6-15(9)29-7-18(22,23)24)26-8-25-13-3-2-10(28-17(20)21)5-11(13)16(26)27/h2-6,8,17H,7H2,1H3.
What are the key properties of 6-(difluoromethoxy)-3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]quinazolin-4-one?
6-(difluoromethoxy)-3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]quinazolin-4-one has a molecular weight of 434.36 g/mol, XLogP of 5.09, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(difluoromethoxy)-3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]quinazolin-4-one is sourced from PubChem (CID 71510894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).