4-(4-tert-butylphenyl)-N-(1-ethylpiperidin-3-yl)-6-(trichloromethyl)-1,3,5-triazin-2-amine

C21H28Cl3N5 — CID 118250336

IUPAC4-(4-tert-butylphenyl)-N-(1-ethylpiperidin-3-yl)-6-(trichloromethyl)-1,3,5-triazin-2-amine
SMILESCCN1CCCC(Nc2nc(-c3ccc(C(C)(C)C)cc3)nc(C(Cl)(Cl)Cl)n2)C1
InChIInChI=1S/C21H28Cl3N5/c1-5-29-12-6-7-16(13-29)25-19-27-17(26-18(28-19)21(22,23)24)14-8-10-15(11-9-14)20(2,3)4/h8-11,16H,5-7,12-13H2,1-4H3,(H,25,26,27,28)
InChIKeyRWIOJAWNPHIQJX-UHFFFAOYSA-N
MW456.85 g/mol
LogP5.56
Rot. Bonds4

About 4-(4-tert-butylphenyl)-N-(1-ethylpiperidin-3-yl)-6-(trichloromethyl)-1,3,5-triazin-2-amine

4-(4-tert-butylphenyl)-N-(1-ethylpiperidin-3-yl)-6-(trichloromethyl)-1,3,5-triazin-2-amine (PubChem CID 118250336) has the molecular formula C21H28Cl3N5 and a molecular weight of 456.85 g/mol. Its IUPAC name is 4-(4-tert-butylphenyl)-N-(1-ethylpiperidin-3-yl)-6-(trichloromethyl)-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-(4-tert-butylphenyl)-N-(1-ethylpiperidin-3-yl)-6-(trichloromethyl)-1,3,5-triazin-2-amine
PubChem CID118250336
Molecular FormulaC21H28Cl3N5
Molecular Weight456.85 g/mol
Exact Mass455.14
IUPAC Name4-(4-tert-butylphenyl)-N-(1-ethylpiperidin-3-yl)-6-(trichloromethyl)-1,3,5-triazin-2-amine
SMILESCCN1CCCC(Nc2nc(-c3ccc(C(C)(C)C)cc3)nc(C(Cl)(Cl)Cl)n2)C1
InChIInChI=1S/C21H28Cl3N5/c1-5-29-12-6-7-16(13-29)25-19-27-17(26-18(28-19)21(22,23)24)14-8-10-15(11-9-14)20(2,3)4/h8-11,16H,5-7,12-13H2,1-4H3,(H,25,26,27,28)
InChIKeyRWIOJAWNPHIQJX-UHFFFAOYSA-N
XLogP5.56
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.85
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(1-ethylpiperidin-3-yl)-4-(4-pyrrolidin-1-ylphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine
CID 85472413
4-(3-chlorophenyl)-N-(1-ethylpiperidin-3-yl)-6-(trichloromethyl)-1,3,5-triazin-2-amine
CID 118250537
N-[3-(azepan-1-yl)-2,2-dimethylpropyl]-4-(4-tert-butylphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine
CID 121312133
N-[(1-ethylpiperidin-4-yl)methyl]-4-(4-methylsulfanylphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine
CID 121312178
ethyl 4-[4-[(1-ethylpyrrolidin-3-yl)methylamino]-6-(trichloromethyl)-1,3,5-triazin-2-yl]benzoate
CID 118250255
6-chloro-2-N-(1-ethylpiperidin-3-yl)-4-N-methyl-1,3,5-triazine-2,4-diamine
CID 80801238
4-phenyl-N-(2-pyrrolidin-1-ylethyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine
CID 85472537
4-(4-chlorophenyl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-6-(trichloromethyl)-1,3,5-triazin-2-amine
CID 118250285
N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-phenyl-6-(trichloromethyl)-1,3,5-triazin-2-amine
CID 85472538
N-(1-ethylpiperidin-3-yl)-2-methylpyrimidin-4-amine
CID 62786064
3,5-dichloro-2-N-ethyl-6-N-(1-ethylpiperidin-3-yl)pyridine-2,6-diamine
CID 102756946
4-(3-chlorophenyl)-N-(1-methylpiperidin-4-yl)-6-(trichloromethyl)-1,3,5-triazin-2-amine
CID 118250695

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylphenyl)-N-(1-ethylpiperidin-3-yl)-6-(trichloromethyl)-1,3,5-triazin-2-amine?
The IUPAC name of 4-(4-tert-butylphenyl)-N-(1-ethylpiperidin-3-yl)-6-(trichloromethyl)-1,3,5-triazin-2-amine (CID 118250336) is 4-(4-tert-butylphenyl)-N-(1-ethylpiperidin-3-yl)-6-(trichloromethyl)-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-(4-tert-butylphenyl)-N-(1-ethylpiperidin-3-yl)-6-(trichloromethyl)-1,3,5-triazin-2-amine?
The canonical SMILES for 4-(4-tert-butylphenyl)-N-(1-ethylpiperidin-3-yl)-6-(trichloromethyl)-1,3,5-triazin-2-amine is CCN1CCCC(Nc2nc(-c3ccc(C(C)(C)C)cc3)nc(C(Cl)(Cl)Cl)n2)C1.
What is the InChIKey of 4-(4-tert-butylphenyl)-N-(1-ethylpiperidin-3-yl)-6-(trichloromethyl)-1,3,5-triazin-2-amine?
The InChIKey is RWIOJAWNPHIQJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28Cl3N5/c1-5-29-12-6-7-16(13-29)25-19-27-17(26-18(28-19)21(22,23)24)14-8-10-15(11-9-14)20(2,3)4/h8-11,16H,5-7,12-13H2,1-4H3,(H,25,26,27,28).
What are the key properties of 4-(4-tert-butylphenyl)-N-(1-ethylpiperidin-3-yl)-6-(trichloromethyl)-1,3,5-triazin-2-amine?
4-(4-tert-butylphenyl)-N-(1-ethylpiperidin-3-yl)-6-(trichloromethyl)-1,3,5-triazin-2-amine has a molecular weight of 456.85 g/mol, XLogP of 5.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylphenyl)-N-(1-ethylpiperidin-3-yl)-6-(trichloromethyl)-1,3,5-triazin-2-amine is sourced from PubChem (CID 118250336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).