5-[4-bromo-3-(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine

C15H17BrF3N5 — CID 169373580

About 5-[4-bromo-3-(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine

5-[4-bromo-3-(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine (PubChem CID 169373580) has the molecular formula C15H17BrF3N5 and a molecular weight of 404.23 g/mol. Its IUPAC name is 5-[4-bromo-3-(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine.

Molecular Properties

• Compound Name: 5-[4-bromo-3-(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
• PubChem CID: 169373580
• Molecular Formula: C15H17BrF3N5
• Molecular Weight: 404.23 g/mol
• Exact Mass: 403.06
• IUPAC Name: 5-[4-bromo-3-(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
• SMILES: NC1=NC2(CCCCC2)N(c2ccc(Br)c(C(F)(F)F)c2)C(N)=N1
• InChI: InChI=1S/C15H17BrF3N5/c16-11-5-4-9(8-10(11)15(17,18)19)24-13(21)22-12(20)23-14(24)6-2-1-3-7-14/h4-5,8H,1-3,6-7H2,(H4,20,21,22,23)
• InChIKey: KXVGPYXXJNKRRY-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 80.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.23
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[4-bromo-3-(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?

The IUPAC name of 5-[4-bromo-3-(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine (CID 169373580) is 5-[4-bromo-3-(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine.

What is the SMILES notation for 5-[4-bromo-3-(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?

The canonical SMILES for 5-[4-bromo-3-(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine is NC1=NC2(CCCCC2)N(c2ccc(Br)c(C(F)(F)F)c2)C(N)=N1.

What is the InChIKey of 5-[4-bromo-3-(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?

The InChIKey is KXVGPYXXJNKRRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrF3N5/c16-11-5-4-9(8-10(11)15(17,18)19)24-13(21)22-12(20)23-14(24)6-2-1-3-7-14/h4-5,8H,1-3,6-7H2,(H4,20,21,22,23).

What are the key properties of 5-[4-bromo-3-(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?

5-[4-bromo-3-(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine has a molecular weight of 404.23 g/mol, XLogP of 3.58, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-bromo-3-(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine is sourced from PubChem (CID 169373580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).