6-methyl-5-pyrrolidin-1-yl-2,2,3,3-tetrakis(trifluoromethyl)-1,4-dioxa-6,9-diaza-5λ5-phosphaspiro[4.4]nonan-9-amine

C13H17F12N4O2P — CID 23418093

About 6-methyl-5-pyrrolidin-1-yl-2,2,3,3-tetrakis(trifluoromethyl)-1,4-dioxa-6,9-diaza-5λ5-phosphaspiro[4.4]nonan-9-amine

6-methyl-5-pyrrolidin-1-yl-2,2,3,3-tetrakis(trifluoromethyl)-1,4-dioxa-6,9-diaza-5λ5-phosphaspiro[4.4]nonan-9-amine (PubChem CID 23418093) has the molecular formula C13H17F12N4O2P and a molecular weight of 520.26 g/mol. Its IUPAC name is 6-methyl-5-pyrrolidin-1-yl-2,2,3,3-tetrakis(trifluoromethyl)-1,4-dioxa-6,9-diaza-5λ5-phosphaspiro[4.4]nonan-9-amine.

Molecular Properties

• Compound Name: 6-methyl-5-pyrrolidin-1-yl-2,2,3,3-tetrakis(trifluoromethyl)-1,4-dioxa-6,9-diaza-5λ5-phosphaspiro[4.4]nonan-9-amine
• PubChem CID: 23418093
• Molecular Formula: C13H17F12N4O2P
• Molecular Weight: 520.26 g/mol
• Exact Mass: 520.09
• IUPAC Name: 6-methyl-5-pyrrolidin-1-yl-2,2,3,3-tetrakis(trifluoromethyl)-1,4-dioxa-6,9-diaza-5λ5-phosphaspiro[4.4]nonan-9-amine
• SMILES: CN1CCN(N)P12(N1CCCC1)OC(C(F)(F)F)(C(F)(F)F)C(C(F)(F)F)(C(F)(F)F)O2
• InChI: InChI=1S/C13H17F12N4O2P/c1-27-6-7-29(26)32(27,28-4-2-3-5-28)30-8(10(14,15)16,11(17,18)19)9(31-32,12(20,21)22)13(23,24)25/h2-7,26H2,1H3
• InChIKey: VHYAJDPSJJIXOL-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 54.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 1
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.26
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-methyl-5-pyrrolidin-1-yl-2,2,3,3-tetrakis(trifluoromethyl)-1,4-dioxa-6,9-diaza-5λ5-phosphaspiro[4.4]nonan-9-amine?

The IUPAC name of 6-methyl-5-pyrrolidin-1-yl-2,2,3,3-tetrakis(trifluoromethyl)-1,4-dioxa-6,9-diaza-5λ5-phosphaspiro[4.4]nonan-9-amine (CID 23418093) is 6-methyl-5-pyrrolidin-1-yl-2,2,3,3-tetrakis(trifluoromethyl)-1,4-dioxa-6,9-diaza-5λ5-phosphaspiro[4.4]nonan-9-amine.

What is the SMILES notation for 6-methyl-5-pyrrolidin-1-yl-2,2,3,3-tetrakis(trifluoromethyl)-1,4-dioxa-6,9-diaza-5λ5-phosphaspiro[4.4]nonan-9-amine?

The canonical SMILES for 6-methyl-5-pyrrolidin-1-yl-2,2,3,3-tetrakis(trifluoromethyl)-1,4-dioxa-6,9-diaza-5λ5-phosphaspiro[4.4]nonan-9-amine is CN1CCN(N)P12(N1CCCC1)OC(C(F)(F)F)(C(F)(F)F)C(C(F)(F)F)(C(F)(F)F)O2.

What is the InChIKey of 6-methyl-5-pyrrolidin-1-yl-2,2,3,3-tetrakis(trifluoromethyl)-1,4-dioxa-6,9-diaza-5λ5-phosphaspiro[4.4]nonan-9-amine?

The InChIKey is VHYAJDPSJJIXOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F12N4O2P/c1-27-6-7-29(26)32(27,28-4-2-3-5-28)30-8(10(14,15)16,11(17,18)19)9(31-32,12(20,21)22)13(23,24)25/h2-7,26H2,1H3.

What are the key properties of 6-methyl-5-pyrrolidin-1-yl-2,2,3,3-tetrakis(trifluoromethyl)-1,4-dioxa-6,9-diaza-5λ5-phosphaspiro[4.4]nonan-9-amine?

6-methyl-5-pyrrolidin-1-yl-2,2,3,3-tetrakis(trifluoromethyl)-1,4-dioxa-6,9-diaza-5λ5-phosphaspiro[4.4]nonan-9-amine has a molecular weight of 520.26 g/mol, XLogP of 4.11, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-methyl-5-pyrrolidin-1-yl-2,2,3,3-tetrakis(trifluoromethyl)-1,4-dioxa-6,9-diaza-5λ5-phosphaspiro[4.4]nonan-9-amine is sourced from PubChem (CID 23418093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).