2-N-(4-tert-butylphenyl)-6-chloro-4-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine-2,4-diamine

C21H21ClF3N5 — CID 11154803

IUPAC2-N-(4-tert-butylphenyl)-6-chloro-4-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine-2,4-diamine
SMILESCC(C)(C)c1ccc(Nc2nc(Cl)nc(NCc3ccccc3C(F)(F)F)n2)cc1
InChIInChI=1S/C21H21ClF3N5/c1-20(2,3)14-8-10-15(11-9-14)27-19-29-17(22)28-18(30-19)26-12-13-6-4-5-7-16(13)21(23,24)25/h4-11H,12H2,1-3H3,(H2,26,27,28,29,30)
InChIKeyTZXVWJMJOKKHEE-UHFFFAOYSA-N
MW435.88 g/mol
LogP6.20
Rot. Bonds5

About 2-N-(4-tert-butylphenyl)-6-chloro-4-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine-2,4-diamine

2-N-(4-tert-butylphenyl)-6-chloro-4-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine-2,4-diamine (PubChem CID 11154803) has the molecular formula C21H21ClF3N5 and a molecular weight of 435.88 g/mol. Its IUPAC name is 2-N-(4-tert-butylphenyl)-6-chloro-4-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-(4-tert-butylphenyl)-6-chloro-4-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine-2,4-diamine
PubChem CID11154803
Molecular FormulaC21H21ClF3N5
Molecular Weight435.88 g/mol
Exact Mass435.14
IUPAC Name2-N-(4-tert-butylphenyl)-6-chloro-4-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine-2,4-diamine
SMILESCC(C)(C)c1ccc(Nc2nc(Cl)nc(NCc3ccccc3C(F)(F)F)n2)cc1
InChIInChI=1S/C21H21ClF3N5/c1-20(2,3)14-8-10-15(11-9-14)27-19-29-17(22)28-18(30-19)26-12-13-6-4-5-7-16(13)21(23,24)25/h4-11H,12H2,1-3H3,(H2,26,27,28,29,30)
InChIKeyTZXVWJMJOKKHEE-UHFFFAOYSA-N
XLogP6.20
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.88
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-N-(4-tert-butylphenyl)-6-chloro-4-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-(4-tert-butylphenyl)-6-chloro-4-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine-2,4-diamine (CID 11154803) is 2-N-(4-tert-butylphenyl)-6-chloro-4-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-(4-tert-butylphenyl)-6-chloro-4-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-(4-tert-butylphenyl)-6-chloro-4-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine-2,4-diamine is CC(C)(C)c1ccc(Nc2nc(Cl)nc(NCc3ccccc3C(F)(F)F)n2)cc1.
What is the InChIKey of 2-N-(4-tert-butylphenyl)-6-chloro-4-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine-2,4-diamine?
The InChIKey is TZXVWJMJOKKHEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF3N5/c1-20(2,3)14-8-10-15(11-9-14)27-19-29-17(22)28-18(30-19)26-12-13-6-4-5-7-16(13)21(23,24)25/h4-11H,12H2,1-3H3,(H2,26,27,28,29,30).
What are the key properties of 2-N-(4-tert-butylphenyl)-6-chloro-4-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine-2,4-diamine?
2-N-(4-tert-butylphenyl)-6-chloro-4-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine-2,4-diamine has a molecular weight of 435.88 g/mol, XLogP of 6.20, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-tert-butylphenyl)-6-chloro-4-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 11154803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).