2-methyl-1-[(2-methylphenyl)methoxy]-N-[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]propan-2-amine

C24H23F5NO4P — CID 135174022

About 2-methyl-1-[(2-methylphenyl)methoxy]-N-[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]propan-2-amine

2-methyl-1-[(2-methylphenyl)methoxy]-N-[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]propan-2-amine (PubChem CID 135174022) has the molecular formula C24H23F5NO4P and a molecular weight of 515.42 g/mol. Its IUPAC name is 2-methyl-1-[(2-methylphenyl)methoxy]-N-[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]propan-2-amine.

Molecular Properties

• Compound Name: 2-methyl-1-[(2-methylphenyl)methoxy]-N-[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]propan-2-amine
• PubChem CID: 135174022
• Molecular Formula: C24H23F5NO4P
• Molecular Weight: 515.42 g/mol
• Exact Mass: 515.13
• IUPAC Name: 2-methyl-1-[(2-methylphenyl)methoxy]-N-[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]propan-2-amine
• SMILES: Cc1ccccc1COCC(C)(C)NP(=O)(Oc1ccccc1)Oc1c(F)c(F)c(F)c(F)c1F
• InChI: InChI=1S/C24H23F5NO4P/c1-15-9-7-8-10-16(15)13-32-14-24(2,3)30-35(31,33-17-11-5-4-6-12-17)34-23-21(28)19(26)18(25)20(27)22(23)29/h4-12H,13-14H2,1-3H3,(H,30,31)
• InChIKey: DJIVNDNUCLLKEL-UHFFFAOYSA-N
• XLogP: 6.84
• TPSA: 56.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.42
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(2-methylphenyl)methoxy]-N-[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]propan-2-amine?

The IUPAC name of 2-methyl-1-[(2-methylphenyl)methoxy]-N-[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]propan-2-amine (CID 135174022) is 2-methyl-1-[(2-methylphenyl)methoxy]-N-[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]propan-2-amine.

What is the SMILES notation for 2-methyl-1-[(2-methylphenyl)methoxy]-N-[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]propan-2-amine?

The canonical SMILES for 2-methyl-1-[(2-methylphenyl)methoxy]-N-[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]propan-2-amine is Cc1ccccc1COCC(C)(C)NP(=O)(Oc1ccccc1)Oc1c(F)c(F)c(F)c(F)c1F.

What is the InChIKey of 2-methyl-1-[(2-methylphenyl)methoxy]-N-[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]propan-2-amine?

The InChIKey is DJIVNDNUCLLKEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F5NO4P/c1-15-9-7-8-10-16(15)13-32-14-24(2,3)30-35(31,33-17-11-5-4-6-12-17)34-23-21(28)19(26)18(25)20(27)22(23)29/h4-12H,13-14H2,1-3H3,(H,30,31).

What are the key properties of 2-methyl-1-[(2-methylphenyl)methoxy]-N-[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]propan-2-amine?

2-methyl-1-[(2-methylphenyl)methoxy]-N-[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]propan-2-amine has a molecular weight of 515.42 g/mol, XLogP of 6.84, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[(2-methylphenyl)methoxy]-N-[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]propan-2-amine is sourced from PubChem (CID 135174022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).