3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-2-methylquinazolin-4-one

C18H14F4N2O2S — CID 46908690

IUPAC3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-2-methylquinazolin-4-one
SMILESCc1cc(F)c(-n2c(C)nc3ccccc3c2=O)cc1S(=O)CC(F)(F)F
InChIInChI=1S/C18H14F4N2O2S/c1-10-7-13(19)15(8-16(10)27(26)9-18(20,21)22)24-11(2)23-14-6-4-3-5-12(14)17(24)25/h3-8H,9H2,1-2H3
InChIKeyKMFLBBYAUTWCMU-UHFFFAOYSA-N
MW398.38 g/mol
LogP3.81
Rot. Bonds3

About 3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-2-methylquinazolin-4-one

3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-2-methylquinazolin-4-one (PubChem CID 46908690) has the molecular formula C18H14F4N2O2S and a molecular weight of 398.38 g/mol. Its IUPAC name is 3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-2-methylquinazolin-4-one.

Molecular Properties

Compound Name3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-2-methylquinazolin-4-one
PubChem CID46908690
Molecular FormulaC18H14F4N2O2S
Molecular Weight398.38 g/mol
Exact Mass398.07
IUPAC Name3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-2-methylquinazolin-4-one
SMILESCc1cc(F)c(-n2c(C)nc3ccccc3c2=O)cc1S(=O)CC(F)(F)F
InChIInChI=1S/C18H14F4N2O2S/c1-10-7-13(19)15(8-16(10)27(26)9-18(20,21)22)24-11(2)23-14-6-4-3-5-12(14)17(24)25/h3-8H,9H2,1-2H3
InChIKeyKMFLBBYAUTWCMU-UHFFFAOYSA-N
XLogP3.81
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.38
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-2-methylquinazolin-4-one?
The IUPAC name of 3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-2-methylquinazolin-4-one (CID 46908690) is 3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-2-methylquinazolin-4-one.
What is the SMILES notation for 3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-2-methylquinazolin-4-one?
The canonical SMILES for 3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-2-methylquinazolin-4-one is Cc1cc(F)c(-n2c(C)nc3ccccc3c2=O)cc1S(=O)CC(F)(F)F.
What is the InChIKey of 3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-2-methylquinazolin-4-one?
The InChIKey is KMFLBBYAUTWCMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F4N2O2S/c1-10-7-13(19)15(8-16(10)27(26)9-18(20,21)22)24-11(2)23-14-6-4-3-5-12(14)17(24)25/h3-8H,9H2,1-2H3.
What are the key properties of 3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-2-methylquinazolin-4-one?
3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-2-methylquinazolin-4-one has a molecular weight of 398.38 g/mol, XLogP of 3.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-2-methylquinazolin-4-one is sourced from PubChem (CID 46908690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).