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

C22H22BrF3N4 — CID 10367821

IUPACN-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-4-methyl-6-[2-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine
SMILESCCN(c1nc(C)nc(-c2ccccc2C(F)(F)F)n1)c1ccc(C(C)C)cc1Br
InChIInChI=1S/C22H22BrF3N4/c1-5-30(19-11-10-15(13(2)3)12-18(19)23)21-28-14(4)27-20(29-21)16-8-6-7-9-17(16)22(24,25)26/h6-13H,5H2,1-4H3
InChIKeyWUYNBOMGGUZZDH-UHFFFAOYSA-N
MW479.34 g/mol
LogP6.91
Rot. Bonds5

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

N-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-4-methyl-6-[2-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine (PubChem CID 10367821) has the molecular formula C22H22BrF3N4 and a molecular weight of 479.34 g/mol. Its IUPAC name is N-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-4-methyl-6-[2-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine.

Molecular Properties

Compound NameN-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-4-methyl-6-[2-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine
PubChem CID10367821
Molecular FormulaC22H22BrF3N4
Molecular Weight479.34 g/mol
Exact Mass478.10
IUPAC NameN-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-4-methyl-6-[2-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine
SMILESCCN(c1nc(C)nc(-c2ccccc2C(F)(F)F)n1)c1ccc(C(C)C)cc1Br
InChIInChI=1S/C22H22BrF3N4/c1-5-30(19-11-10-15(13(2)3)12-18(19)23)21-28-14(4)27-20(29-21)16-8-6-7-9-17(16)22(24,25)26/h6-13H,5H2,1-4H3
InChIKeyWUYNBOMGGUZZDH-UHFFFAOYSA-N
XLogP6.91
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.34
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-4-methyl-6-[2-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine?
The IUPAC name of N-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-4-methyl-6-[2-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine (CID 10367821) is N-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-4-methyl-6-[2-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine.
What is the SMILES notation for N-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-4-methyl-6-[2-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine?
The canonical SMILES for N-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-4-methyl-6-[2-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine is CCN(c1nc(C)nc(-c2ccccc2C(F)(F)F)n1)c1ccc(C(C)C)cc1Br.
What is the InChIKey of N-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-4-methyl-6-[2-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine?
The InChIKey is WUYNBOMGGUZZDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrF3N4/c1-5-30(19-11-10-15(13(2)3)12-18(19)23)21-28-14(4)27-20(29-21)16-8-6-7-9-17(16)22(24,25)26/h6-13H,5H2,1-4H3.
What are the key properties of N-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-4-methyl-6-[2-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine?
N-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-4-methyl-6-[2-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine has a molecular weight of 479.34 g/mol, XLogP of 6.91, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-4-methyl-6-[2-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine is sourced from PubChem (CID 10367821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).