5-[2,3-dichloro-6-methyl-5-(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine

C16H18Cl2F3N5 — CID 169375079

About 5-[2,3-dichloro-6-methyl-5-(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine

5-[2,3-dichloro-6-methyl-5-(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine (PubChem CID 169375079) has the molecular formula C16H18Cl2F3N5 and a molecular weight of 408.26 g/mol. Its IUPAC name is 5-[2,3-dichloro-6-methyl-5-(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine.

Molecular Properties

• Compound Name: 5-[2,3-dichloro-6-methyl-5-(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
• PubChem CID: 169375079
• Molecular Formula: C16H18Cl2F3N5
• Molecular Weight: 408.26 g/mol
• Exact Mass: 407.09
• IUPAC Name: 5-[2,3-dichloro-6-methyl-5-(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
• SMILES: Cc1c(C(F)(F)F)cc(Cl)c(Cl)c1N1C(N)=NC(N)=NC12CCCCC2
• InChI: InChI=1S/C16H18Cl2F3N5/c1-8-9(16(19,20)21)7-10(17)11(18)12(8)26-14(23)24-13(22)25-15(26)5-3-2-4-6-15/h7H,2-6H2,1H3,(H4,22,23,24,25)
• InChIKey: JSUGSWYOIZQZTE-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 80.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.26
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[2,3-dichloro-6-methyl-5-(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?

The IUPAC name of 5-[2,3-dichloro-6-methyl-5-(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine (CID 169375079) is 5-[2,3-dichloro-6-methyl-5-(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine.

What is the SMILES notation for 5-[2,3-dichloro-6-methyl-5-(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?

The canonical SMILES for 5-[2,3-dichloro-6-methyl-5-(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine is Cc1c(C(F)(F)F)cc(Cl)c(Cl)c1N1C(N)=NC(N)=NC12CCCCC2.

What is the InChIKey of 5-[2,3-dichloro-6-methyl-5-(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?

The InChIKey is JSUGSWYOIZQZTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18Cl2F3N5/c1-8-9(16(19,20)21)7-10(17)11(18)12(8)26-14(23)24-13(22)25-15(26)5-3-2-4-6-15/h7H,2-6H2,1H3,(H4,22,23,24,25).

What are the key properties of 5-[2,3-dichloro-6-methyl-5-(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?

5-[2,3-dichloro-6-methyl-5-(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine has a molecular weight of 408.26 g/mol, XLogP of 4.43, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2,3-dichloro-6-methyl-5-(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine is sourced from PubChem (CID 169375079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).