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

C18H11F7N2O3S — CID 71510755

IUPAC3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-6-(trifluoromethoxy)quinazolin-4-one
SMILESCc1cc(F)c(-n2cnc3ccc(OC(F)(F)F)cc3c2=O)cc1S(=O)CC(F)(F)F
InChIInChI=1S/C18H11F7N2O3S/c1-9-4-12(19)14(6-15(9)31(29)7-17(20,21)22)27-8-26-13-3-2-10(30-18(23,24)25)5-11(13)16(27)28/h2-6,8H,7H2,1H3
InChIKeyQVLNIPPIWGPPMQ-UHFFFAOYSA-N
MW468.35 g/mol
LogP4.40
Rot. Bonds4

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

3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-6-(trifluoromethoxy)quinazolin-4-one (PubChem CID 71510755) has the molecular formula C18H11F7N2O3S and a molecular weight of 468.35 g/mol. Its IUPAC name is 3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-6-(trifluoromethoxy)quinazolin-4-one.

Molecular Properties

Compound Name3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-6-(trifluoromethoxy)quinazolin-4-one
PubChem CID71510755
Molecular FormulaC18H11F7N2O3S
Molecular Weight468.35 g/mol
Exact Mass468.04
IUPAC Name3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-6-(trifluoromethoxy)quinazolin-4-one
SMILESCc1cc(F)c(-n2cnc3ccc(OC(F)(F)F)cc3c2=O)cc1S(=O)CC(F)(F)F
InChIInChI=1S/C18H11F7N2O3S/c1-9-4-12(19)14(6-15(9)31(29)7-17(20,21)22)27-8-26-13-3-2-10(30-18(23,24)25)5-11(13)16(27)28/h2-6,8H,7H2,1H3
InChIKeyQVLNIPPIWGPPMQ-UHFFFAOYSA-N
XLogP4.40
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.35
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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-(trifluoromethoxy)quinazolin-4-one?
The IUPAC name of 3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-6-(trifluoromethoxy)quinazolin-4-one (CID 71510755) is 3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-6-(trifluoromethoxy)quinazolin-4-one.
What is the SMILES notation for 3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-6-(trifluoromethoxy)quinazolin-4-one?
The canonical SMILES for 3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-6-(trifluoromethoxy)quinazolin-4-one is Cc1cc(F)c(-n2cnc3ccc(OC(F)(F)F)cc3c2=O)cc1S(=O)CC(F)(F)F.
What is the InChIKey of 3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-6-(trifluoromethoxy)quinazolin-4-one?
The InChIKey is QVLNIPPIWGPPMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F7N2O3S/c1-9-4-12(19)14(6-15(9)31(29)7-17(20,21)22)27-8-26-13-3-2-10(30-18(23,24)25)5-11(13)16(27)28/h2-6,8H,7H2,1H3.
What are the key properties of 3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-6-(trifluoromethoxy)quinazolin-4-one?
3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-6-(trifluoromethoxy)quinazolin-4-one has a molecular weight of 468.35 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-6-(trifluoromethoxy)quinazolin-4-one is sourced from PubChem (CID 71510755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).