(4S)-4-(4-fluorophenyl)-4-(trichloromethyl)-3H-pyrido[1,2-a][1,3,5]triazin-2-one

C14H9Cl3FN3O — CID 1099232

IUPAC(4S)-4-(4-fluorophenyl)-4-(trichloromethyl)-3H-pyrido[1,2-a][1,3,5]triazin-2-one
SMILESO=C1N=C2C=CC=CN2[C@@](c2ccc(F)cc2)(C(Cl)(Cl)Cl)N1
InChIInChI=1S/C14H9Cl3FN3O/c15-14(16,17)13(9-4-6-10(18)7-5-9)20-12(22)19-11-3-1-2-8-21(11)13/h1-8H,(H,20,22)/t13-/m0/s1
InChIKeyJXNQUZIAELVQIN-ZDUSSCGKSA-N
MW360.60 g/mol
LogP3.86
Rot. Bonds1

About (4S)-4-(4-fluorophenyl)-4-(trichloromethyl)-3H-pyrido[1,2-a][1,3,5]triazin-2-one

(4S)-4-(4-fluorophenyl)-4-(trichloromethyl)-3H-pyrido[1,2-a][1,3,5]triazin-2-one (PubChem CID 1099232) has the molecular formula C14H9Cl3FN3O and a molecular weight of 360.60 g/mol. Its IUPAC name is (4S)-4-(4-fluorophenyl)-4-(trichloromethyl)-3H-pyrido[1,2-a][1,3,5]triazin-2-one.

Molecular Properties

Compound Name(4S)-4-(4-fluorophenyl)-4-(trichloromethyl)-3H-pyrido[1,2-a][1,3,5]triazin-2-one
PubChem CID1099232
Molecular FormulaC14H9Cl3FN3O
Molecular Weight360.60 g/mol
Exact Mass358.98
IUPAC Name(4S)-4-(4-fluorophenyl)-4-(trichloromethyl)-3H-pyrido[1,2-a][1,3,5]triazin-2-one
SMILESO=C1N=C2C=CC=CN2[C@@](c2ccc(F)cc2)(C(Cl)(Cl)Cl)N1
InChIInChI=1S/C14H9Cl3FN3O/c15-14(16,17)13(9-4-6-10(18)7-5-9)20-12(22)19-11-3-1-2-8-21(11)13/h1-8H,(H,20,22)/t13-/m0/s1
InChIKeyJXNQUZIAELVQIN-ZDUSSCGKSA-N
XLogP3.86
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.60
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (4S)-4-(4-fluorophenyl)-4-(trichloromethyl)-3H-pyrido[1,2-a][1,3,5]triazin-2-one?
The IUPAC name of (4S)-4-(4-fluorophenyl)-4-(trichloromethyl)-3H-pyrido[1,2-a][1,3,5]triazin-2-one (CID 1099232) is (4S)-4-(4-fluorophenyl)-4-(trichloromethyl)-3H-pyrido[1,2-a][1,3,5]triazin-2-one.
What is the SMILES notation for (4S)-4-(4-fluorophenyl)-4-(trichloromethyl)-3H-pyrido[1,2-a][1,3,5]triazin-2-one?
The canonical SMILES for (4S)-4-(4-fluorophenyl)-4-(trichloromethyl)-3H-pyrido[1,2-a][1,3,5]triazin-2-one is O=C1N=C2C=CC=CN2[C@@](c2ccc(F)cc2)(C(Cl)(Cl)Cl)N1.
What is the InChIKey of (4S)-4-(4-fluorophenyl)-4-(trichloromethyl)-3H-pyrido[1,2-a][1,3,5]triazin-2-one?
The InChIKey is JXNQUZIAELVQIN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H9Cl3FN3O/c15-14(16,17)13(9-4-6-10(18)7-5-9)20-12(22)19-11-3-1-2-8-21(11)13/h1-8H,(H,20,22)/t13-/m0/s1.
What are the key properties of (4S)-4-(4-fluorophenyl)-4-(trichloromethyl)-3H-pyrido[1,2-a][1,3,5]triazin-2-one?
(4S)-4-(4-fluorophenyl)-4-(trichloromethyl)-3H-pyrido[1,2-a][1,3,5]triazin-2-one has a molecular weight of 360.60 g/mol, XLogP of 3.86, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(4-fluorophenyl)-4-(trichloromethyl)-3H-pyrido[1,2-a][1,3,5]triazin-2-one is sourced from PubChem (CID 1099232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).