5-(3,5-difluoro-4-propan-2-yloxyphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine

C17H23F2N5O — CID 169377670

About 5-(3,5-difluoro-4-propan-2-yloxyphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine

5-(3,5-difluoro-4-propan-2-yloxyphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine (PubChem CID 169377670) has the molecular formula C17H23F2N5O and a molecular weight of 351.40 g/mol. Its IUPAC name is 5-(3,5-difluoro-4-propan-2-yloxyphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine.

Molecular Properties

• Compound Name: 5-(3,5-difluoro-4-propan-2-yloxyphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
• PubChem CID: 169377670
• Molecular Formula: C17H23F2N5O
• Molecular Weight: 351.40 g/mol
• Exact Mass: 351.19
• IUPAC Name: 5-(3,5-difluoro-4-propan-2-yloxyphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
• SMILES: CC(C)Oc1c(F)cc(N2C(N)=NC(N)=NC23CCCCC3)cc1F
• InChI: InChI=1S/C17H23F2N5O/c1-10(2)25-14-12(18)8-11(9-13(14)19)24-16(21)22-15(20)23-17(24)6-4-3-5-7-17/h8-10H,3-7H2,1-2H3,(H4,20,21,22,23)
• InChIKey: XWAVDSYHZVLGBY-UHFFFAOYSA-N
• XLogP: 2.86
• TPSA: 89.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	351.40
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-(3,5-difluoro-4-propan-2-yloxyphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?

The IUPAC name of 5-(3,5-difluoro-4-propan-2-yloxyphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine (CID 169377670) is 5-(3,5-difluoro-4-propan-2-yloxyphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine.

What is the SMILES notation for 5-(3,5-difluoro-4-propan-2-yloxyphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?

The canonical SMILES for 5-(3,5-difluoro-4-propan-2-yloxyphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine is CC(C)Oc1c(F)cc(N2C(N)=NC(N)=NC23CCCCC3)cc1F.

What is the InChIKey of 5-(3,5-difluoro-4-propan-2-yloxyphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?

The InChIKey is XWAVDSYHZVLGBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F2N5O/c1-10(2)25-14-12(18)8-11(9-13(14)19)24-16(21)22-15(20)23-17(24)6-4-3-5-7-17/h8-10H,3-7H2,1-2H3,(H4,20,21,22,23).

What are the key properties of 5-(3,5-difluoro-4-propan-2-yloxyphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?

5-(3,5-difluoro-4-propan-2-yloxyphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine has a molecular weight of 351.40 g/mol, XLogP of 2.86, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3,5-difluoro-4-propan-2-yloxyphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine is sourced from PubChem (CID 169377670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).