3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-6-methylquinazolin-4-one

C18H14F4N2O2S — CID 71510619

IUPAC3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-6-methylquinazolin-4-one
SMILESCc1ccc2ncn(-c3cc(S(=O)CC(F)(F)F)c(C)cc3F)c(=O)c2c1
InChIInChI=1S/C18H14F4N2O2S/c1-10-3-4-14-12(5-10)17(25)24(9-23-14)15-7-16(11(2)6-13(15)19)27(26)8-18(20,21)22/h3-7,9H,8H2,1-2H3
InChIKeyDJIMMNPBCIXSCV-UHFFFAOYSA-N
MW398.38 g/mol
LogP3.81
Rot. Bonds3

About 3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-6-methylquinazolin-4-one

3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-6-methylquinazolin-4-one (PubChem CID 71510619) 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]-6-methylquinazolin-4-one.

Molecular Properties

Compound Name3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-6-methylquinazolin-4-one
PubChem CID71510619
Molecular FormulaC18H14F4N2O2S
Molecular Weight398.38 g/mol
Exact Mass398.07
IUPAC Name3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-6-methylquinazolin-4-one
SMILESCc1ccc2ncn(-c3cc(S(=O)CC(F)(F)F)c(C)cc3F)c(=O)c2c1
InChIInChI=1S/C18H14F4N2O2S/c1-10-3-4-14-12(5-10)17(25)24(9-23-14)15-7-16(11(2)6-13(15)19)27(26)8-18(20,21)22/h3-7,9H,8H2,1-2H3
InChIKeyDJIMMNPBCIXSCV-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]-6-methylquinazolin-4-one?
The IUPAC name of 3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-6-methylquinazolin-4-one (CID 71510619) is 3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-6-methylquinazolin-4-one.
What is the SMILES notation for 3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-6-methylquinazolin-4-one?
The canonical SMILES for 3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-6-methylquinazolin-4-one is Cc1ccc2ncn(-c3cc(S(=O)CC(F)(F)F)c(C)cc3F)c(=O)c2c1.
What is the InChIKey of 3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-6-methylquinazolin-4-one?
The InChIKey is DJIMMNPBCIXSCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F4N2O2S/c1-10-3-4-14-12(5-10)17(25)24(9-23-14)15-7-16(11(2)6-13(15)19)27(26)8-18(20,21)22/h3-7,9H,8H2,1-2H3.
What are the key properties of 3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-6-methylquinazolin-4-one?
3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-6-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]-6-methylquinazolin-4-one is sourced from PubChem (CID 71510619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).