6-methyl-2-[2-(trifluoromethoxy)phenyl]-3H-quinazolin-4-one

C16H11F3N2O2 — CID 137028481

IUPAC6-methyl-2-[2-(trifluoromethoxy)phenyl]-3H-quinazolin-4-one
SMILESCc1ccc2nc(-c3ccccc3OC(F)(F)F)[nH]c(=O)c2c1
InChIInChI=1S/C16H11F3N2O2/c1-9-6-7-12-11(8-9)15(22)21-14(20-12)10-4-2-3-5-13(10)23-16(17,18)19/h2-8H,1H3,(H,20,21,22)
InChIKeyQBWRUSVFLDMTAG-UHFFFAOYSA-N
MW320.27 g/mol
LogP3.80
Rot. Bonds2

About 6-methyl-2-[2-(trifluoromethoxy)phenyl]-3H-quinazolin-4-one

6-methyl-2-[2-(trifluoromethoxy)phenyl]-3H-quinazolin-4-one (PubChem CID 137028481) has the molecular formula C16H11F3N2O2 and a molecular weight of 320.27 g/mol. Its IUPAC name is 6-methyl-2-[2-(trifluoromethoxy)phenyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name6-methyl-2-[2-(trifluoromethoxy)phenyl]-3H-quinazolin-4-one
PubChem CID137028481
Molecular FormulaC16H11F3N2O2
Molecular Weight320.27 g/mol
Exact Mass320.08
IUPAC Name6-methyl-2-[2-(trifluoromethoxy)phenyl]-3H-quinazolin-4-one
SMILESCc1ccc2nc(-c3ccccc3OC(F)(F)F)[nH]c(=O)c2c1
InChIInChI=1S/C16H11F3N2O2/c1-9-6-7-12-11(8-9)15(22)21-14(20-12)10-4-2-3-5-13(10)23-16(17,18)19/h2-8H,1H3,(H,20,21,22)
InChIKeyQBWRUSVFLDMTAG-UHFFFAOYSA-N
XLogP3.80
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.27
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-[2-(trifluoromethoxy)phenyl]-3H-quinazolin-4-one?
The IUPAC name of 6-methyl-2-[2-(trifluoromethoxy)phenyl]-3H-quinazolin-4-one (CID 137028481) is 6-methyl-2-[2-(trifluoromethoxy)phenyl]-3H-quinazolin-4-one.
What is the SMILES notation for 6-methyl-2-[2-(trifluoromethoxy)phenyl]-3H-quinazolin-4-one?
The canonical SMILES for 6-methyl-2-[2-(trifluoromethoxy)phenyl]-3H-quinazolin-4-one is Cc1ccc2nc(-c3ccccc3OC(F)(F)F)[nH]c(=O)c2c1.
What is the InChIKey of 6-methyl-2-[2-(trifluoromethoxy)phenyl]-3H-quinazolin-4-one?
The InChIKey is QBWRUSVFLDMTAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N2O2/c1-9-6-7-12-11(8-9)15(22)21-14(20-12)10-4-2-3-5-13(10)23-16(17,18)19/h2-8H,1H3,(H,20,21,22).
What are the key properties of 6-methyl-2-[2-(trifluoromethoxy)phenyl]-3H-quinazolin-4-one?
6-methyl-2-[2-(trifluoromethoxy)phenyl]-3H-quinazolin-4-one has a molecular weight of 320.27 g/mol, XLogP of 3.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-[2-(trifluoromethoxy)phenyl]-3H-quinazolin-4-one is sourced from PubChem (CID 137028481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).