4-(trifluoromethyl)-7,8-dihydro-5H-quinazolin-6-one

C9H7F3N2O — CID 57367072

IUPAC4-(trifluoromethyl)-7,8-dihydro-5H-quinazolin-6-one
SMILESO=C1CCc2ncnc(C(F)(F)F)c2C1
InChIInChI=1S/C9H7F3N2O/c10-9(11,12)8-6-3-5(15)1-2-7(6)13-4-14-8/h4H,1-3H2
InChIKeyXKQPIJMKJWOZCD-UHFFFAOYSA-N
MW216.16 g/mol
LogP1.55
Rot. Bonds

About 4-(trifluoromethyl)-7,8-dihydro-5H-quinazolin-6-one

4-(trifluoromethyl)-7,8-dihydro-5H-quinazolin-6-one (PubChem CID 57367072) has the molecular formula C9H7F3N2O and a molecular weight of 216.16 g/mol. Its IUPAC name is 4-(trifluoromethyl)-7,8-dihydro-5H-quinazolin-6-one.

Molecular Properties

Compound Name4-(trifluoromethyl)-7,8-dihydro-5H-quinazolin-6-one
PubChem CID57367072
Molecular FormulaC9H7F3N2O
Molecular Weight216.16 g/mol
Exact Mass216.05
IUPAC Name4-(trifluoromethyl)-7,8-dihydro-5H-quinazolin-6-one
SMILESO=C1CCc2ncnc(C(F)(F)F)c2C1
InChIInChI=1S/C9H7F3N2O/c10-9(11,12)8-6-3-5(15)1-2-7(6)13-4-14-8/h4H,1-3H2
InChIKeyXKQPIJMKJWOZCD-UHFFFAOYSA-N
XLogP1.55
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.16
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(trifluoromethyl)-7,8-dihydro-5H-quinazolin-6-one?
The IUPAC name of 4-(trifluoromethyl)-7,8-dihydro-5H-quinazolin-6-one (CID 57367072) is 4-(trifluoromethyl)-7,8-dihydro-5H-quinazolin-6-one.
What is the SMILES notation for 4-(trifluoromethyl)-7,8-dihydro-5H-quinazolin-6-one?
The canonical SMILES for 4-(trifluoromethyl)-7,8-dihydro-5H-quinazolin-6-one is O=C1CCc2ncnc(C(F)(F)F)c2C1.
What is the InChIKey of 4-(trifluoromethyl)-7,8-dihydro-5H-quinazolin-6-one?
The InChIKey is XKQPIJMKJWOZCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3N2O/c10-9(11,12)8-6-3-5(15)1-2-7(6)13-4-14-8/h4H,1-3H2.
What are the key properties of 4-(trifluoromethyl)-7,8-dihydro-5H-quinazolin-6-one?
4-(trifluoromethyl)-7,8-dihydro-5H-quinazolin-6-one has a molecular weight of 216.16 g/mol, XLogP of 1.55, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(trifluoromethyl)-7,8-dihydro-5H-quinazolin-6-one is sourced from PubChem (CID 57367072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).