6-fluoro-4-phenyl-1-(2,2,2-trichloroethyl)quinazolin-2-one

C16H10Cl3FN2O — CID 172727956

IUPAC6-fluoro-4-phenyl-1-(2,2,2-trichloroethyl)quinazolin-2-one
SMILESO=c1nc(-c2ccccc2)c2cc(F)ccc2n1CC(Cl)(Cl)Cl
InChIInChI=1S/C16H10Cl3FN2O/c17-16(18,19)9-22-13-7-6-11(20)8-12(13)14(21-15(22)23)10-4-2-1-3-5-10/h1-8H,9H2
InChIKeyHKBJYMXYZUEACS-UHFFFAOYSA-N
MW371.63 g/mol
LogP4.57
Rot. Bonds2

About 6-fluoro-4-phenyl-1-(2,2,2-trichloroethyl)quinazolin-2-one

6-fluoro-4-phenyl-1-(2,2,2-trichloroethyl)quinazolin-2-one (PubChem CID 172727956) has the molecular formula C16H10Cl3FN2O and a molecular weight of 371.63 g/mol. Its IUPAC name is 6-fluoro-4-phenyl-1-(2,2,2-trichloroethyl)quinazolin-2-one.

Molecular Properties

Compound Name6-fluoro-4-phenyl-1-(2,2,2-trichloroethyl)quinazolin-2-one
PubChem CID172727956
Molecular FormulaC16H10Cl3FN2O
Molecular Weight371.63 g/mol
Exact Mass369.98
IUPAC Name6-fluoro-4-phenyl-1-(2,2,2-trichloroethyl)quinazolin-2-one
SMILESO=c1nc(-c2ccccc2)c2cc(F)ccc2n1CC(Cl)(Cl)Cl
InChIInChI=1S/C16H10Cl3FN2O/c17-16(18,19)9-22-13-7-6-11(20)8-12(13)14(21-15(22)23)10-4-2-1-3-5-10/h1-8H,9H2
InChIKeyHKBJYMXYZUEACS-UHFFFAOYSA-N
XLogP4.57
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.63
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-4-phenyl-1-(2,2,2-trichloroethyl)quinazolin-2-one?
The IUPAC name of 6-fluoro-4-phenyl-1-(2,2,2-trichloroethyl)quinazolin-2-one (CID 172727956) is 6-fluoro-4-phenyl-1-(2,2,2-trichloroethyl)quinazolin-2-one.
What is the SMILES notation for 6-fluoro-4-phenyl-1-(2,2,2-trichloroethyl)quinazolin-2-one?
The canonical SMILES for 6-fluoro-4-phenyl-1-(2,2,2-trichloroethyl)quinazolin-2-one is O=c1nc(-c2ccccc2)c2cc(F)ccc2n1CC(Cl)(Cl)Cl.
What is the InChIKey of 6-fluoro-4-phenyl-1-(2,2,2-trichloroethyl)quinazolin-2-one?
The InChIKey is HKBJYMXYZUEACS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Cl3FN2O/c17-16(18,19)9-22-13-7-6-11(20)8-12(13)14(21-15(22)23)10-4-2-1-3-5-10/h1-8H,9H2.
What are the key properties of 6-fluoro-4-phenyl-1-(2,2,2-trichloroethyl)quinazolin-2-one?
6-fluoro-4-phenyl-1-(2,2,2-trichloroethyl)quinazolin-2-one has a molecular weight of 371.63 g/mol, XLogP of 4.57, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-4-phenyl-1-(2,2,2-trichloroethyl)quinazolin-2-one is sourced from PubChem (CID 172727956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).