5,6,7,8-tetrafluoro-2-phenyl-3H-quinazolin-4-one

C14H6F4N2O — CID 136864383

IUPAC5,6,7,8-tetrafluoro-2-phenyl-3H-quinazolin-4-one
SMILESO=c1[nH]c(-c2ccccc2)nc2c(F)c(F)c(F)c(F)c12
InChIInChI=1S/C14H6F4N2O/c15-8-7-12(11(18)10(17)9(8)16)19-13(20-14(7)21)6-4-2-1-3-5-6/h1-5H,(H,19,20,21)
InChIKeyBGYOKYNYETWNMX-UHFFFAOYSA-N
MW294.21 g/mol
LogP3.15
Rot. Bonds1

About 5,6,7,8-tetrafluoro-2-phenyl-3H-quinazolin-4-one

5,6,7,8-tetrafluoro-2-phenyl-3H-quinazolin-4-one (PubChem CID 136864383) has the molecular formula C14H6F4N2O and a molecular weight of 294.21 g/mol. Its IUPAC name is 5,6,7,8-tetrafluoro-2-phenyl-3H-quinazolin-4-one.

Molecular Properties

Compound Name5,6,7,8-tetrafluoro-2-phenyl-3H-quinazolin-4-one
PubChem CID136864383
Molecular FormulaC14H6F4N2O
Molecular Weight294.21 g/mol
Exact Mass294.04
IUPAC Name5,6,7,8-tetrafluoro-2-phenyl-3H-quinazolin-4-one
SMILESO=c1[nH]c(-c2ccccc2)nc2c(F)c(F)c(F)c(F)c12
InChIInChI=1S/C14H6F4N2O/c15-8-7-12(11(18)10(17)9(8)16)19-13(20-14(7)21)6-4-2-1-3-5-6/h1-5H,(H,19,20,21)
InChIKeyBGYOKYNYETWNMX-UHFFFAOYSA-N
XLogP3.15
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.21
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,6,7,8-tetrafluoro-2-phenyl-3H-quinazolin-4-one?
The IUPAC name of 5,6,7,8-tetrafluoro-2-phenyl-3H-quinazolin-4-one (CID 136864383) is 5,6,7,8-tetrafluoro-2-phenyl-3H-quinazolin-4-one.
What is the SMILES notation for 5,6,7,8-tetrafluoro-2-phenyl-3H-quinazolin-4-one?
The canonical SMILES for 5,6,7,8-tetrafluoro-2-phenyl-3H-quinazolin-4-one is O=c1[nH]c(-c2ccccc2)nc2c(F)c(F)c(F)c(F)c12.
What is the InChIKey of 5,6,7,8-tetrafluoro-2-phenyl-3H-quinazolin-4-one?
The InChIKey is BGYOKYNYETWNMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6F4N2O/c15-8-7-12(11(18)10(17)9(8)16)19-13(20-14(7)21)6-4-2-1-3-5-6/h1-5H,(H,19,20,21).
What are the key properties of 5,6,7,8-tetrafluoro-2-phenyl-3H-quinazolin-4-one?
5,6,7,8-tetrafluoro-2-phenyl-3H-quinazolin-4-one has a molecular weight of 294.21 g/mol, XLogP of 3.15, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,7,8-tetrafluoro-2-phenyl-3H-quinazolin-4-one is sourced from PubChem (CID 136864383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).