[2-amino-1-[3-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]-3-nitro-1-oxobutan-2-yl]-butan-2-yloxyphosphinic acid

C21H23ClF3N2O7P — CID 88666660

About [2-amino-1-[3-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]-3-nitro-1-oxobutan-2-yl]-butan-2-yloxyphosphinic acid

[2-amino-1-[3-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]-3-nitro-1-oxobutan-2-yl]-butan-2-yloxyphosphinic acid (PubChem CID 88666660) has the molecular formula C21H23ClF3N2O7P and a molecular weight of 538.84 g/mol. Its IUPAC name is [2-amino-1-[3-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]-3-nitro-1-oxobutan-2-yl]-butan-2-yloxyphosphinic acid.

Molecular Properties

• Compound Name: [2-amino-1-[3-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]-3-nitro-1-oxobutan-2-yl]-butan-2-yloxyphosphinic acid
• PubChem CID: 88666660
• Molecular Formula: C21H23ClF3N2O7P
• Molecular Weight: 538.84 g/mol
• Exact Mass: 538.09
• IUPAC Name: [2-amino-1-[3-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]-3-nitro-1-oxobutan-2-yl]-butan-2-yloxyphosphinic acid
• SMILES: CCC(C)OP(=O)(O)C(N)(C(=O)c1cccc(Oc2ccc(C(F)(F)F)cc2Cl)c1)C(C)[N+](=O)[O-]
• InChI: InChI=1S/C21H23ClF3N2O7P/c1-4-12(2)34-35(31,32)20(26,13(3)27(29)30)19(28)14-6-5-7-16(10-14)33-18-9-8-15(11-17(18)22)21(23,24)25/h5-13H,4,26H2,1-3H3,(H,31,32)
• InChIKey: VZJWJPSAXSCPFF-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 141.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.84
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-amino-1-[3-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]-3-nitro-1-oxobutan-2-yl]-butan-2-yloxyphosphinic acid?

The IUPAC name of [2-amino-1-[3-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]-3-nitro-1-oxobutan-2-yl]-butan-2-yloxyphosphinic acid (CID 88666660) is [2-amino-1-[3-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]-3-nitro-1-oxobutan-2-yl]-butan-2-yloxyphosphinic acid.

What is the SMILES notation for [2-amino-1-[3-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]-3-nitro-1-oxobutan-2-yl]-butan-2-yloxyphosphinic acid?

The canonical SMILES for [2-amino-1-[3-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]-3-nitro-1-oxobutan-2-yl]-butan-2-yloxyphosphinic acid is CCC(C)OP(=O)(O)C(N)(C(=O)c1cccc(Oc2ccc(C(F)(F)F)cc2Cl)c1)C(C)[N+](=O)[O-].

What is the InChIKey of [2-amino-1-[3-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]-3-nitro-1-oxobutan-2-yl]-butan-2-yloxyphosphinic acid?

The InChIKey is VZJWJPSAXSCPFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClF3N2O7P/c1-4-12(2)34-35(31,32)20(26,13(3)27(29)30)19(28)14-6-5-7-16(10-14)33-18-9-8-15(11-17(18)22)21(23,24)25/h5-13H,4,26H2,1-3H3,(H,31,32).

What are the key properties of [2-amino-1-[3-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]-3-nitro-1-oxobutan-2-yl]-butan-2-yloxyphosphinic acid?

[2-amino-1-[3-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]-3-nitro-1-oxobutan-2-yl]-butan-2-yloxyphosphinic acid has a molecular weight of 538.84 g/mol, XLogP of 5.65, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-amino-1-[3-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]-3-nitro-1-oxobutan-2-yl]-butan-2-yloxyphosphinic acid is sourced from PubChem (CID 88666660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).