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

C17H12F4N2OS — CID 46871854

IUPAC3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]quinazolin-4-one
SMILESCc1cc(F)c(-n2cnc3ccccc3c2=O)cc1SCC(F)(F)F
InChIInChI=1S/C17H12F4N2OS/c1-10-6-12(18)14(7-15(10)25-8-17(19,20)21)23-9-22-13-5-3-2-4-11(13)16(23)24/h2-7,9H,8H2,1H3
InChIKeyORZJHTKBCABRPI-UHFFFAOYSA-N
MW368.36 g/mol
LogP4.49
Rot. Bonds3

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

3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]quinazolin-4-one (PubChem CID 46871854) has the molecular formula C17H12F4N2OS and a molecular weight of 368.36 g/mol. Its IUPAC name is 3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]quinazolin-4-one.

Molecular Properties

Compound Name3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]quinazolin-4-one
PubChem CID46871854
Molecular FormulaC17H12F4N2OS
Molecular Weight368.36 g/mol
Exact Mass368.06
IUPAC Name3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]quinazolin-4-one
SMILESCc1cc(F)c(-n2cnc3ccccc3c2=O)cc1SCC(F)(F)F
InChIInChI=1S/C17H12F4N2OS/c1-10-6-12(18)14(7-15(10)25-8-17(19,20)21)23-9-22-13-5-3-2-4-11(13)16(23)24/h2-7,9H,8H2,1H3
InChIKeyORZJHTKBCABRPI-UHFFFAOYSA-N
XLogP4.49
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.36
LogP ≤ 54.49
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-trifluoroethylsulfanyl)phenyl]quinazolin-4-one?
The IUPAC name of 3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]quinazolin-4-one (CID 46871854) is 3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]quinazolin-4-one.
What is the SMILES notation for 3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]quinazolin-4-one?
The canonical SMILES for 3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]quinazolin-4-one is Cc1cc(F)c(-n2cnc3ccccc3c2=O)cc1SCC(F)(F)F.
What is the InChIKey of 3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]quinazolin-4-one?
The InChIKey is ORZJHTKBCABRPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F4N2OS/c1-10-6-12(18)14(7-15(10)25-8-17(19,20)21)23-9-22-13-5-3-2-4-11(13)16(23)24/h2-7,9H,8H2,1H3.
What are the key properties of 3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]quinazolin-4-one?
3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]quinazolin-4-one has a molecular weight of 368.36 g/mol, XLogP of 4.49, 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-trifluoroethylsulfanyl)phenyl]quinazolin-4-one is sourced from PubChem (CID 46871854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).