N-[2-(2-bromo-4-propan-2-ylphenyl)ethyl]-4-methyl-6-[2-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine

C22H22BrF3N4 — CID 57122372

IUPACN-[2-(2-bromo-4-propan-2-ylphenyl)ethyl]-4-methyl-6-[2-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine
SMILESCc1nc(NCCc2ccc(C(C)C)cc2Br)nc(-c2ccccc2C(F)(F)F)n1
InChIInChI=1S/C22H22BrF3N4/c1-13(2)16-9-8-15(19(23)12-16)10-11-27-21-29-14(3)28-20(30-21)17-6-4-5-7-18(17)22(24,25)26/h4-9,12-13H,10-11H2,1-3H3,(H,27,28,29,30)
InChIKeyXGIISGROXICFDU-UHFFFAOYSA-N
MW479.34 g/mol
LogP6.41
Rot. Bonds6

About N-[2-(2-bromo-4-propan-2-ylphenyl)ethyl]-4-methyl-6-[2-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine

N-[2-(2-bromo-4-propan-2-ylphenyl)ethyl]-4-methyl-6-[2-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine (PubChem CID 57122372) has the molecular formula C22H22BrF3N4 and a molecular weight of 479.34 g/mol. Its IUPAC name is N-[2-(2-bromo-4-propan-2-ylphenyl)ethyl]-4-methyl-6-[2-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine.

Molecular Properties

Compound NameN-[2-(2-bromo-4-propan-2-ylphenyl)ethyl]-4-methyl-6-[2-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine
PubChem CID57122372
Molecular FormulaC22H22BrF3N4
Molecular Weight479.34 g/mol
Exact Mass478.10
IUPAC NameN-[2-(2-bromo-4-propan-2-ylphenyl)ethyl]-4-methyl-6-[2-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine
SMILESCc1nc(NCCc2ccc(C(C)C)cc2Br)nc(-c2ccccc2C(F)(F)F)n1
InChIInChI=1S/C22H22BrF3N4/c1-13(2)16-9-8-15(19(23)12-16)10-11-27-21-29-14(3)28-20(30-21)17-6-4-5-7-18(17)22(24,25)26/h4-9,12-13H,10-11H2,1-3H3,(H,27,28,29,30)
InChIKeyXGIISGROXICFDU-UHFFFAOYSA-N
XLogP6.41
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.34
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[2-(2-bromo-4-propan-2-ylphenyl)ethyl]-4-methyl-6-[2-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-bromo-4-propan-2-ylphenyl)ethyl]-4-methyl-6-[2-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine?
The IUPAC name of N-[2-(2-bromo-4-propan-2-ylphenyl)ethyl]-4-methyl-6-[2-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine (CID 57122372) is N-[2-(2-bromo-4-propan-2-ylphenyl)ethyl]-4-methyl-6-[2-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine.
What is the SMILES notation for N-[2-(2-bromo-4-propan-2-ylphenyl)ethyl]-4-methyl-6-[2-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine?
The canonical SMILES for N-[2-(2-bromo-4-propan-2-ylphenyl)ethyl]-4-methyl-6-[2-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine is Cc1nc(NCCc2ccc(C(C)C)cc2Br)nc(-c2ccccc2C(F)(F)F)n1.
What is the InChIKey of N-[2-(2-bromo-4-propan-2-ylphenyl)ethyl]-4-methyl-6-[2-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine?
The InChIKey is XGIISGROXICFDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrF3N4/c1-13(2)16-9-8-15(19(23)12-16)10-11-27-21-29-14(3)28-20(30-21)17-6-4-5-7-18(17)22(24,25)26/h4-9,12-13H,10-11H2,1-3H3,(H,27,28,29,30).
What are the key properties of N-[2-(2-bromo-4-propan-2-ylphenyl)ethyl]-4-methyl-6-[2-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine?
N-[2-(2-bromo-4-propan-2-ylphenyl)ethyl]-4-methyl-6-[2-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine has a molecular weight of 479.34 g/mol, XLogP of 6.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-bromo-4-propan-2-ylphenyl)ethyl]-4-methyl-6-[2-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine is sourced from PubChem (CID 57122372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).