[2-(aminomethyl)-5-fluorophenyl]-(2,2,2-trifluoroacetyl)oxyphosphinic acid

C9H8F4NO4P — CID 87401388

IUPAC[2-(aminomethyl)-5-fluorophenyl]-(2,2,2-trifluoroacetyl)oxyphosphinic acid
SMILESNCc1ccc(F)cc1P(=O)(O)OC(=O)C(F)(F)F
InChIInChI=1S/C9H8F4NO4P/c10-6-2-1-5(4-14)7(3-6)19(16,17)18-8(15)9(11,12)13/h1-3H,4,14H2,(H,16,17)
InChIKeyWTRPNKLABZZQRM-UHFFFAOYSA-N
MW301.13 g/mol
LogP1.20
Rot. Bonds3

About [2-(aminomethyl)-5-fluorophenyl]-(2,2,2-trifluoroacetyl)oxyphosphinic acid

[2-(aminomethyl)-5-fluorophenyl]-(2,2,2-trifluoroacetyl)oxyphosphinic acid (PubChem CID 87401388) has the molecular formula C9H8F4NO4P and a molecular weight of 301.13 g/mol. Its IUPAC name is [2-(aminomethyl)-5-fluorophenyl]-(2,2,2-trifluoroacetyl)oxyphosphinic acid.

Molecular Properties

Compound Name[2-(aminomethyl)-5-fluorophenyl]-(2,2,2-trifluoroacetyl)oxyphosphinic acid
PubChem CID87401388
Molecular FormulaC9H8F4NO4P
Molecular Weight301.13 g/mol
Exact Mass301.01
IUPAC Name[2-(aminomethyl)-5-fluorophenyl]-(2,2,2-trifluoroacetyl)oxyphosphinic acid
SMILESNCc1ccc(F)cc1P(=O)(O)OC(=O)C(F)(F)F
InChIInChI=1S/C9H8F4NO4P/c10-6-2-1-5(4-14)7(3-6)19(16,17)18-8(15)9(11,12)13/h1-3H,4,14H2,(H,16,17)
InChIKeyWTRPNKLABZZQRM-UHFFFAOYSA-N
XLogP1.20
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.13
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(aminomethyl)-5-fluorophenyl]-(2,2,2-trifluoroacetyl)oxyphosphinic acid?
The IUPAC name of [2-(aminomethyl)-5-fluorophenyl]-(2,2,2-trifluoroacetyl)oxyphosphinic acid (CID 87401388) is [2-(aminomethyl)-5-fluorophenyl]-(2,2,2-trifluoroacetyl)oxyphosphinic acid.
What is the SMILES notation for [2-(aminomethyl)-5-fluorophenyl]-(2,2,2-trifluoroacetyl)oxyphosphinic acid?
The canonical SMILES for [2-(aminomethyl)-5-fluorophenyl]-(2,2,2-trifluoroacetyl)oxyphosphinic acid is NCc1ccc(F)cc1P(=O)(O)OC(=O)C(F)(F)F.
What is the InChIKey of [2-(aminomethyl)-5-fluorophenyl]-(2,2,2-trifluoroacetyl)oxyphosphinic acid?
The InChIKey is WTRPNKLABZZQRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F4NO4P/c10-6-2-1-5(4-14)7(3-6)19(16,17)18-8(15)9(11,12)13/h1-3H,4,14H2,(H,16,17).
What are the key properties of [2-(aminomethyl)-5-fluorophenyl]-(2,2,2-trifluoroacetyl)oxyphosphinic acid?
[2-(aminomethyl)-5-fluorophenyl]-(2,2,2-trifluoroacetyl)oxyphosphinic acid has a molecular weight of 301.13 g/mol, XLogP of 1.20, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(aminomethyl)-5-fluorophenyl]-(2,2,2-trifluoroacetyl)oxyphosphinic acid is sourced from PubChem (CID 87401388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).