(4S)-6-tert-butyl-4-phenyl-4-(trifluoromethyl)-1,3-dihydro-1,3,5-triazin-2-one

C14H16F3N3O — CID 2337434

IUPAC(4S)-6-tert-butyl-4-phenyl-4-(trifluoromethyl)-1,3-dihydro-1,3,5-triazin-2-one
SMILESCC(C)(C)C1=N[C@@](c2ccccc2)(C(F)(F)F)NC(=O)N1
InChIInChI=1S/C14H16F3N3O/c1-12(2,3)10-18-11(21)20-13(19-10,14(15,16)17)9-7-5-4-6-8-9/h4-8H,1-3H3,(H2,18,19,20,21)/t13-/m1/s1
InChIKeyKZUMTOSUHAAHES-CYBMUJFWSA-N
MW299.30 g/mol
LogP3.16
Rot. Bonds1

About (4S)-6-tert-butyl-4-phenyl-4-(trifluoromethyl)-1,3-dihydro-1,3,5-triazin-2-one

(4S)-6-tert-butyl-4-phenyl-4-(trifluoromethyl)-1,3-dihydro-1,3,5-triazin-2-one (PubChem CID 2337434) has the molecular formula C14H16F3N3O and a molecular weight of 299.30 g/mol. Its IUPAC name is (4S)-6-tert-butyl-4-phenyl-4-(trifluoromethyl)-1,3-dihydro-1,3,5-triazin-2-one.

Molecular Properties

Compound Name(4S)-6-tert-butyl-4-phenyl-4-(trifluoromethyl)-1,3-dihydro-1,3,5-triazin-2-one
PubChem CID2337434
Molecular FormulaC14H16F3N3O
Molecular Weight299.30 g/mol
Exact Mass299.12
IUPAC Name(4S)-6-tert-butyl-4-phenyl-4-(trifluoromethyl)-1,3-dihydro-1,3,5-triazin-2-one
SMILESCC(C)(C)C1=N[C@@](c2ccccc2)(C(F)(F)F)NC(=O)N1
InChIInChI=1S/C14H16F3N3O/c1-12(2,3)10-18-11(21)20-13(19-10,14(15,16)17)9-7-5-4-6-8-9/h4-8H,1-3H3,(H2,18,19,20,21)/t13-/m1/s1
InChIKeyKZUMTOSUHAAHES-CYBMUJFWSA-N
XLogP3.16
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.30
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4S)-6-tert-butyl-4-phenyl-4-(trifluoromethyl)-1,3-dihydro-1,3,5-triazin-2-one?
The IUPAC name of (4S)-6-tert-butyl-4-phenyl-4-(trifluoromethyl)-1,3-dihydro-1,3,5-triazin-2-one (CID 2337434) is (4S)-6-tert-butyl-4-phenyl-4-(trifluoromethyl)-1,3-dihydro-1,3,5-triazin-2-one.
What is the SMILES notation for (4S)-6-tert-butyl-4-phenyl-4-(trifluoromethyl)-1,3-dihydro-1,3,5-triazin-2-one?
The canonical SMILES for (4S)-6-tert-butyl-4-phenyl-4-(trifluoromethyl)-1,3-dihydro-1,3,5-triazin-2-one is CC(C)(C)C1=N[C@@](c2ccccc2)(C(F)(F)F)NC(=O)N1.
What is the InChIKey of (4S)-6-tert-butyl-4-phenyl-4-(trifluoromethyl)-1,3-dihydro-1,3,5-triazin-2-one?
The InChIKey is KZUMTOSUHAAHES-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H16F3N3O/c1-12(2,3)10-18-11(21)20-13(19-10,14(15,16)17)9-7-5-4-6-8-9/h4-8H,1-3H3,(H2,18,19,20,21)/t13-/m1/s1.
What are the key properties of (4S)-6-tert-butyl-4-phenyl-4-(trifluoromethyl)-1,3-dihydro-1,3,5-triazin-2-one?
(4S)-6-tert-butyl-4-phenyl-4-(trifluoromethyl)-1,3-dihydro-1,3,5-triazin-2-one has a molecular weight of 299.30 g/mol, XLogP of 3.16, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-tert-butyl-4-phenyl-4-(trifluoromethyl)-1,3-dihydro-1,3,5-triazin-2-one is sourced from PubChem (CID 2337434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).