2-[5-fluoro-2-(trifluoromethyl)phenyl]-3,6-dihydroquinazolin-4-one

C15H8F4N2O — CID 176524303

IUPAC2-[5-fluoro-2-(trifluoromethyl)phenyl]-3,6-dihydroquinazolin-4-one
SMILESO=c1[nH]c(-c2cc(F)ccc2C(F)(F)F)nc2c1=CCC=C=2
InChIInChI=1S/C15H8F4N2O/c16-8-5-6-11(15(17,18)19)10(7-8)13-20-12-4-2-1-3-9(12)14(22)21-13/h2-3,5-7H,1H2,(H,20,21,22)
InChIKeyQBBRIRMKAHWDJH-UHFFFAOYSA-N
MW308.23 g/mol
LogP1.71
Rot. Bonds1

About 2-[5-fluoro-2-(trifluoromethyl)phenyl]-3,6-dihydroquinazolin-4-one

2-[5-fluoro-2-(trifluoromethyl)phenyl]-3,6-dihydroquinazolin-4-one (PubChem CID 176524303) has the molecular formula C15H8F4N2O and a molecular weight of 308.23 g/mol. Its IUPAC name is 2-[5-fluoro-2-(trifluoromethyl)phenyl]-3,6-dihydroquinazolin-4-one.

Molecular Properties

Compound Name2-[5-fluoro-2-(trifluoromethyl)phenyl]-3,6-dihydroquinazolin-4-one
PubChem CID176524303
Molecular FormulaC15H8F4N2O
Molecular Weight308.23 g/mol
Exact Mass308.06
IUPAC Name2-[5-fluoro-2-(trifluoromethyl)phenyl]-3,6-dihydroquinazolin-4-one
SMILESO=c1[nH]c(-c2cc(F)ccc2C(F)(F)F)nc2c1=CCC=C=2
InChIInChI=1S/C15H8F4N2O/c16-8-5-6-11(15(17,18)19)10(7-8)13-20-12-4-2-1-3-9(12)14(22)21-13/h2-3,5-7H,1H2,(H,20,21,22)
InChIKeyQBBRIRMKAHWDJH-UHFFFAOYSA-N
XLogP1.71
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.23
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-2-(trifluoromethyl)phenyl]-3,6-dihydroquinazolin-4-one?
The IUPAC name of 2-[5-fluoro-2-(trifluoromethyl)phenyl]-3,6-dihydroquinazolin-4-one (CID 176524303) is 2-[5-fluoro-2-(trifluoromethyl)phenyl]-3,6-dihydroquinazolin-4-one.
What is the SMILES notation for 2-[5-fluoro-2-(trifluoromethyl)phenyl]-3,6-dihydroquinazolin-4-one?
The canonical SMILES for 2-[5-fluoro-2-(trifluoromethyl)phenyl]-3,6-dihydroquinazolin-4-one is O=c1[nH]c(-c2cc(F)ccc2C(F)(F)F)nc2c1=CCC=C=2.
What is the InChIKey of 2-[5-fluoro-2-(trifluoromethyl)phenyl]-3,6-dihydroquinazolin-4-one?
The InChIKey is QBBRIRMKAHWDJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8F4N2O/c16-8-5-6-11(15(17,18)19)10(7-8)13-20-12-4-2-1-3-9(12)14(22)21-13/h2-3,5-7H,1H2,(H,20,21,22).
What are the key properties of 2-[5-fluoro-2-(trifluoromethyl)phenyl]-3,6-dihydroquinazolin-4-one?
2-[5-fluoro-2-(trifluoromethyl)phenyl]-3,6-dihydroquinazolin-4-one has a molecular weight of 308.23 g/mol, XLogP of 1.71, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-2-(trifluoromethyl)phenyl]-3,6-dihydroquinazolin-4-one is sourced from PubChem (CID 176524303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).