[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-(1-fluoroethyl)phosphinic acid

C15H11ClF4NO5P — CID 70555374

About [5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-(1-fluoroethyl)phosphinic acid

[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-(1-fluoroethyl)phosphinic acid (PubChem CID 70555374) has the molecular formula C15H11ClF4NO5P and a molecular weight of 427.67 g/mol. Its IUPAC name is [5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-(1-fluoroethyl)phosphinic acid.

Molecular Properties

• Compound Name: [5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-(1-fluoroethyl)phosphinic acid
• PubChem CID: 70555374
• Molecular Formula: C15H11ClF4NO5P
• Molecular Weight: 427.67 g/mol
• Exact Mass: 427.00
• IUPAC Name: [5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-(1-fluoroethyl)phosphinic acid
• SMILES: CC(F)P(=O)(O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C15H11ClF4NO5P/c1-8(17)27(24,25)14-7-10(3-4-12(14)21(22)23)26-13-5-2-9(6-11(13)16)15(18,19)20/h2-8H,1H3,(H,24,25)
• InChIKey: OBBMELZIHBTUHI-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 89.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.67
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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 [5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-(1-fluoroethyl)phosphinic acid?

The IUPAC name of [5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-(1-fluoroethyl)phosphinic acid (CID 70555374) is [5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-(1-fluoroethyl)phosphinic acid.

What is the SMILES notation for [5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-(1-fluoroethyl)phosphinic acid?

The canonical SMILES for [5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-(1-fluoroethyl)phosphinic acid is CC(F)P(=O)(O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-].

What is the InChIKey of [5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-(1-fluoroethyl)phosphinic acid?

The InChIKey is OBBMELZIHBTUHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClF4NO5P/c1-8(17)27(24,25)14-7-10(3-4-12(14)21(22)23)26-13-5-2-9(6-11(13)16)15(18,19)20/h2-8H,1H3,(H,24,25).

What are the key properties of [5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-(1-fluoroethyl)phosphinic acid?

[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-(1-fluoroethyl)phosphinic acid has a molecular weight of 427.67 g/mol, XLogP of 5.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-(1-fluoroethyl)phosphinic acid is sourced from PubChem (CID 70555374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).