[2-(aminomethyl)-5-fluorophenyl]phosphonic acid;2,2,2-trifluoroacetic acid

C9H10F4NO5P — CID 67439849

IUPAC[2-(aminomethyl)-5-fluorophenyl]phosphonic acid;2,2,2-trifluoroacetic acid
SMILESNCc1ccc(F)cc1P(=O)(O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C7H9FNO3P.C2HF3O2/c8-6-2-1-5(4-9)7(3-6)13(10,11)12;3-2(4,5)1(6)7/h1-3H,4,9H2,(H2,10,11,12);(H,6,7)
InChIKeyLXASVGNXCABTEJ-UHFFFAOYSA-N
MW319.15 g/mol
LogP0.72
Rot. Bonds2

About [2-(aminomethyl)-5-fluorophenyl]phosphonic acid;2,2,2-trifluoroacetic acid

[2-(aminomethyl)-5-fluorophenyl]phosphonic acid;2,2,2-trifluoroacetic acid (PubChem CID 67439849) has the molecular formula C9H10F4NO5P and a molecular weight of 319.15 g/mol. Its IUPAC name is [2-(aminomethyl)-5-fluorophenyl]phosphonic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[2-(aminomethyl)-5-fluorophenyl]phosphonic acid;2,2,2-trifluoroacetic acid
PubChem CID67439849
Molecular FormulaC9H10F4NO5P
Molecular Weight319.15 g/mol
Exact Mass319.02
IUPAC Name[2-(aminomethyl)-5-fluorophenyl]phosphonic acid;2,2,2-trifluoroacetic acid
SMILESNCc1ccc(F)cc1P(=O)(O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C7H9FNO3P.C2HF3O2/c8-6-2-1-5(4-9)7(3-6)13(10,11)12;3-2(4,5)1(6)7/h1-3H,4,9H2,(H2,10,11,12);(H,6,7)
InChIKeyLXASVGNXCABTEJ-UHFFFAOYSA-N
XLogP0.72
TPSA120.85 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.15
LogP ≤ 50.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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]phosphonic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of [2-(aminomethyl)-5-fluorophenyl]phosphonic acid;2,2,2-trifluoroacetic acid (CID 67439849) is [2-(aminomethyl)-5-fluorophenyl]phosphonic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [2-(aminomethyl)-5-fluorophenyl]phosphonic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for [2-(aminomethyl)-5-fluorophenyl]phosphonic acid;2,2,2-trifluoroacetic acid is NCc1ccc(F)cc1P(=O)(O)O.O=C(O)C(F)(F)F.
What is the InChIKey of [2-(aminomethyl)-5-fluorophenyl]phosphonic acid;2,2,2-trifluoroacetic acid?
The InChIKey is LXASVGNXCABTEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9FNO3P.C2HF3O2/c8-6-2-1-5(4-9)7(3-6)13(10,11)12;3-2(4,5)1(6)7/h1-3H,4,9H2,(H2,10,11,12);(H,6,7).
What are the key properties of [2-(aminomethyl)-5-fluorophenyl]phosphonic acid;2,2,2-trifluoroacetic acid?
[2-(aminomethyl)-5-fluorophenyl]phosphonic acid;2,2,2-trifluoroacetic acid has a molecular weight of 319.15 g/mol, XLogP of 0.72, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(aminomethyl)-5-fluorophenyl]phosphonic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67439849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).