4-[4-bromo-2-(trifluoromethyl)phenyl]-6-propan-2-yl-1,3,5-triazin-2-amine

C13H12BrF3N4 — CID 63867894

IUPAC4-[4-bromo-2-(trifluoromethyl)phenyl]-6-propan-2-yl-1,3,5-triazin-2-amine
SMILESCC(C)c1nc(N)nc(-c2ccc(Br)cc2C(F)(F)F)n1
InChIInChI=1S/C13H12BrF3N4/c1-6(2)10-19-11(21-12(18)20-10)8-4-3-7(14)5-9(8)13(15,16)17/h3-6H,1-2H3,(H2,18,19,20,21)
InChIKeyQBAQGYIRAUKDRM-UHFFFAOYSA-N
MW361.17 g/mol
LogP4.03
Rot. Bonds2

About 4-[4-bromo-2-(trifluoromethyl)phenyl]-6-propan-2-yl-1,3,5-triazin-2-amine

4-[4-bromo-2-(trifluoromethyl)phenyl]-6-propan-2-yl-1,3,5-triazin-2-amine (PubChem CID 63867894) has the molecular formula C13H12BrF3N4 and a molecular weight of 361.17 g/mol. Its IUPAC name is 4-[4-bromo-2-(trifluoromethyl)phenyl]-6-propan-2-yl-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-[4-bromo-2-(trifluoromethyl)phenyl]-6-propan-2-yl-1,3,5-triazin-2-amine
PubChem CID63867894
Molecular FormulaC13H12BrF3N4
Molecular Weight361.17 g/mol
Exact Mass360.02
IUPAC Name4-[4-bromo-2-(trifluoromethyl)phenyl]-6-propan-2-yl-1,3,5-triazin-2-amine
SMILESCC(C)c1nc(N)nc(-c2ccc(Br)cc2C(F)(F)F)n1
InChIInChI=1S/C13H12BrF3N4/c1-6(2)10-19-11(21-12(18)20-10)8-4-3-7(14)5-9(8)13(15,16)17/h3-6H,1-2H3,(H2,18,19,20,21)
InChIKeyQBAQGYIRAUKDRM-UHFFFAOYSA-N
XLogP4.03
TPSA64.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.17
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-bromo-2-(trifluoromethyl)phenyl]-6-propan-2-yl-1,3,5-triazin-2-amine?
The IUPAC name of 4-[4-bromo-2-(trifluoromethyl)phenyl]-6-propan-2-yl-1,3,5-triazin-2-amine (CID 63867894) is 4-[4-bromo-2-(trifluoromethyl)phenyl]-6-propan-2-yl-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-[4-bromo-2-(trifluoromethyl)phenyl]-6-propan-2-yl-1,3,5-triazin-2-amine?
The canonical SMILES for 4-[4-bromo-2-(trifluoromethyl)phenyl]-6-propan-2-yl-1,3,5-triazin-2-amine is CC(C)c1nc(N)nc(-c2ccc(Br)cc2C(F)(F)F)n1.
What is the InChIKey of 4-[4-bromo-2-(trifluoromethyl)phenyl]-6-propan-2-yl-1,3,5-triazin-2-amine?
The InChIKey is QBAQGYIRAUKDRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrF3N4/c1-6(2)10-19-11(21-12(18)20-10)8-4-3-7(14)5-9(8)13(15,16)17/h3-6H,1-2H3,(H2,18,19,20,21).
What are the key properties of 4-[4-bromo-2-(trifluoromethyl)phenyl]-6-propan-2-yl-1,3,5-triazin-2-amine?
4-[4-bromo-2-(trifluoromethyl)phenyl]-6-propan-2-yl-1,3,5-triazin-2-amine has a molecular weight of 361.17 g/mol, XLogP of 4.03, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-bromo-2-(trifluoromethyl)phenyl]-6-propan-2-yl-1,3,5-triazin-2-amine is sourced from PubChem (CID 63867894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).