[[[4-[3-(fluoromethyl)phenyl]-2-pyridinyl]amino]-phosphonomethyl]phosphonic acid

C13H15FN2O6P2 — CID 90360265

IUPAC[[[4-[3-(fluoromethyl)phenyl]-2-pyridinyl]amino]-phosphonomethyl]phosphonic acid
SMILESO=P(O)(O)C(Nc1cc(-c2cccc(CF)c2)ccn1)P(=O)(O)O
InChIInChI=1S/C13H15FN2O6P2/c14-8-9-2-1-3-10(6-9)11-4-5-15-12(7-11)16-13(23(17,18)19)24(20,21)22/h1-7,13H,8H2,(H,15,16)(H2,17,18,19)(H2,20,21,22)
InChIKeyQVJVMKSOZCJXFT-UHFFFAOYSA-N
MW376.22 g/mol
LogP2.27
Rot. Bonds6

About [[[4-[3-(fluoromethyl)phenyl]-2-pyridinyl]amino]-phosphonomethyl]phosphonic acid

[[[4-[3-(fluoromethyl)phenyl]-2-pyridinyl]amino]-phosphonomethyl]phosphonic acid (PubChem CID 90360265) has the molecular formula C13H15FN2O6P2 and a molecular weight of 376.22 g/mol. Its IUPAC name is [[[4-[3-(fluoromethyl)phenyl]-2-pyridinyl]amino]-phosphonomethyl]phosphonic acid.

Molecular Properties

Compound Name[[[4-[3-(fluoromethyl)phenyl]-2-pyridinyl]amino]-phosphonomethyl]phosphonic acid
PubChem CID90360265
Molecular FormulaC13H15FN2O6P2
Molecular Weight376.22 g/mol
Exact Mass376.04
IUPAC Name[[[4-[3-(fluoromethyl)phenyl]-2-pyridinyl]amino]-phosphonomethyl]phosphonic acid
SMILESO=P(O)(O)C(Nc1cc(-c2cccc(CF)c2)ccn1)P(=O)(O)O
InChIInChI=1S/C13H15FN2O6P2/c14-8-9-2-1-3-10(6-9)11-4-5-15-12(7-11)16-13(23(17,18)19)24(20,21)22/h1-7,13H,8H2,(H,15,16)(H2,17,18,19)(H2,20,21,22)
InChIKeyQVJVMKSOZCJXFT-UHFFFAOYSA-N
XLogP2.27
TPSA139.98 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.22
LogP ≤ 52.27
H-Bond Donors ≤ 55
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 [[[4-[3-(fluoromethyl)phenyl]-2-pyridinyl]amino]-phosphonomethyl]phosphonic acid?
The IUPAC name of [[[4-[3-(fluoromethyl)phenyl]-2-pyridinyl]amino]-phosphonomethyl]phosphonic acid (CID 90360265) is [[[4-[3-(fluoromethyl)phenyl]-2-pyridinyl]amino]-phosphonomethyl]phosphonic acid.
What is the SMILES notation for [[[4-[3-(fluoromethyl)phenyl]-2-pyridinyl]amino]-phosphonomethyl]phosphonic acid?
The canonical SMILES for [[[4-[3-(fluoromethyl)phenyl]-2-pyridinyl]amino]-phosphonomethyl]phosphonic acid is O=P(O)(O)C(Nc1cc(-c2cccc(CF)c2)ccn1)P(=O)(O)O.
What is the InChIKey of [[[4-[3-(fluoromethyl)phenyl]-2-pyridinyl]amino]-phosphonomethyl]phosphonic acid?
The InChIKey is QVJVMKSOZCJXFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O6P2/c14-8-9-2-1-3-10(6-9)11-4-5-15-12(7-11)16-13(23(17,18)19)24(20,21)22/h1-7,13H,8H2,(H,15,16)(H2,17,18,19)(H2,20,21,22).
What are the key properties of [[[4-[3-(fluoromethyl)phenyl]-2-pyridinyl]amino]-phosphonomethyl]phosphonic acid?
[[[4-[3-(fluoromethyl)phenyl]-2-pyridinyl]amino]-phosphonomethyl]phosphonic acid has a molecular weight of 376.22 g/mol, XLogP of 2.27, 6 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[[4-[3-(fluoromethyl)phenyl]-2-pyridinyl]amino]-phosphonomethyl]phosphonic acid is sourced from PubChem (CID 90360265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).