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

C14H17F3N3O+ — CID 2337435

IUPAC(4S)-6-tert-butyl-4-phenyl-4-(trifluoromethyl)-1,3-dihydro-1,3,5-triazin-5-ium-2-one
SMILESCC(C)(C)C1=[NH+][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)/p+1/t13-/m1/s1
InChIKeyKZUMTOSUHAAHES-CYBMUJFWSA-O
MW300.30 g/mol
LogP1.24
Rot. Bonds1

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

(4S)-6-tert-butyl-4-phenyl-4-(trifluoromethyl)-1,3-dihydro-1,3,5-triazin-5-ium-2-one (PubChem CID 2337435) has the molecular formula C14H17F3N3O+ and a molecular weight of 300.30 g/mol. Its IUPAC name is (4S)-6-tert-butyl-4-phenyl-4-(trifluoromethyl)-1,3-dihydro-1,3,5-triazin-5-ium-2-one.

Molecular Properties

Compound Name(4S)-6-tert-butyl-4-phenyl-4-(trifluoromethyl)-1,3-dihydro-1,3,5-triazin-5-ium-2-one
PubChem CID2337435
Molecular FormulaC14H17F3N3O+
Molecular Weight300.30 g/mol
Exact Mass300.13
IUPAC Name(4S)-6-tert-butyl-4-phenyl-4-(trifluoromethyl)-1,3-dihydro-1,3,5-triazin-5-ium-2-one
SMILESCC(C)(C)C1=[NH+][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)/p+1/t13-/m1/s1
InChIKeyKZUMTOSUHAAHES-CYBMUJFWSA-O
XLogP1.24
TPSA55.10 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.30
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

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Related Compounds

2-phenyl-2-(trifluoromethyl)-1,3-dihydrobenzimidazole
CID 86257544
1-phenyl-5,5-bis(trifluoromethyl)-6,8-dihydropyrimido[4,5-d]pyrimidine-2,4,7-trione
CID 1256172
sodium;5,5-diphenylimidazolidine-2,4-dione;hydride
CID 154804358
(4R,5R)-4,5-dihydroxy-4,5-diphenylimidazolidin-2-one
CID 729895
3-tert-butyl-5,5-diphenylimidazolidine-2,4-dione
CID 13403875
4-amino-4-phenyl-5-(trifluoromethyl)-1,3-dihydropyrimidin-2-one
CID 157092328
(3R)-6-tert-butyl-3,5-dichloro-1-(4-fluorophenyl)-3-phenylpyridine-2,4-dione
CID 1037183
benzene;1,1,1-trifluoroethane
CID 91299000
1,1'-biphenyl;5,5-diphenylimidazolidine-2,4-dione
CID 70574558
5,5-bis(trifluoromethyl)imidazolidine-2,4-dione
CID 22670459
4-methyl-4-phenyl-1,3-oxazinan-2-one
CID 105444856
5-methyl-5-phenyl-3-(2,2,2-trifluoroethyl)imidazolidine-2,4-dione
CID 59370424

Frequently Asked Questions

What is the IUPAC name of (4S)-6-tert-butyl-4-phenyl-4-(trifluoromethyl)-1,3-dihydro-1,3,5-triazin-5-ium-2-one?
The IUPAC name of (4S)-6-tert-butyl-4-phenyl-4-(trifluoromethyl)-1,3-dihydro-1,3,5-triazin-5-ium-2-one (CID 2337435) is (4S)-6-tert-butyl-4-phenyl-4-(trifluoromethyl)-1,3-dihydro-1,3,5-triazin-5-ium-2-one.
What is the SMILES notation for (4S)-6-tert-butyl-4-phenyl-4-(trifluoromethyl)-1,3-dihydro-1,3,5-triazin-5-ium-2-one?
The canonical SMILES for (4S)-6-tert-butyl-4-phenyl-4-(trifluoromethyl)-1,3-dihydro-1,3,5-triazin-5-ium-2-one is CC(C)(C)C1=[NH+][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-5-ium-2-one?
The InChIKey is KZUMTOSUHAAHES-CYBMUJFWSA-O. 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)/p+1/t13-/m1/s1.
What are the key properties of (4S)-6-tert-butyl-4-phenyl-4-(trifluoromethyl)-1,3-dihydro-1,3,5-triazin-5-ium-2-one?
(4S)-6-tert-butyl-4-phenyl-4-(trifluoromethyl)-1,3-dihydro-1,3,5-triazin-5-ium-2-one has a molecular weight of 300.30 g/mol, XLogP of 1.24, 1 rotatable bonds, 3 hydrogen bond donors, and 1 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-5-ium-2-one is sourced from PubChem (CID 2337435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).