[[3-(3,4-difluorophenyl)anilino]-phosphonomethyl]phosphonic acid

C13H13F2NO6P2 — CID 5277487

IUPAC[[3-(3,4-difluorophenyl)anilino]-phosphonomethyl]phosphonic acid
SMILESO=P(O)(O)C(Nc1cccc(-c2ccc(F)c(F)c2)c1)P(=O)(O)O
InChIInChI=1S/C13H13F2NO6P2/c14-11-5-4-9(7-12(11)15)8-2-1-3-10(6-8)16-13(23(17,18)19)24(20,21)22/h1-7,13,16H,(H2,17,18,19)(H2,20,21,22)
InChIKeyXMPAXMHSBKKACC-UHFFFAOYSA-N
MW379.19 g/mol
LogP2.68
Rot. Bonds5

About [[3-(3,4-difluorophenyl)anilino]-phosphonomethyl]phosphonic acid

[[3-(3,4-difluorophenyl)anilino]-phosphonomethyl]phosphonic acid (PubChem CID 5277487) has the molecular formula C13H13F2NO6P2 and a molecular weight of 379.19 g/mol. Its IUPAC name is [[3-(3,4-difluorophenyl)anilino]-phosphonomethyl]phosphonic acid.

Molecular Properties

Compound Name[[3-(3,4-difluorophenyl)anilino]-phosphonomethyl]phosphonic acid
PubChem CID5277487
Molecular FormulaC13H13F2NO6P2
Molecular Weight379.19 g/mol
Exact Mass379.02
IUPAC Name[[3-(3,4-difluorophenyl)anilino]-phosphonomethyl]phosphonic acid
SMILESO=P(O)(O)C(Nc1cccc(-c2ccc(F)c(F)c2)c1)P(=O)(O)O
InChIInChI=1S/C13H13F2NO6P2/c14-11-5-4-9(7-12(11)15)8-2-1-3-10(6-8)16-13(23(17,18)19)24(20,21)22/h1-7,13,16H,(H2,17,18,19)(H2,20,21,22)
InChIKeyXMPAXMHSBKKACC-UHFFFAOYSA-N
XLogP2.68
TPSA127.09 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.19
LogP ≤ 52.68
H-Bond Donors ≤ 55
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 [[3-(3,4-difluorophenyl)anilino]-phosphonomethyl]phosphonic acid?
The IUPAC name of [[3-(3,4-difluorophenyl)anilino]-phosphonomethyl]phosphonic acid (CID 5277487) is [[3-(3,4-difluorophenyl)anilino]-phosphonomethyl]phosphonic acid.
What is the SMILES notation for [[3-(3,4-difluorophenyl)anilino]-phosphonomethyl]phosphonic acid?
The canonical SMILES for [[3-(3,4-difluorophenyl)anilino]-phosphonomethyl]phosphonic acid is O=P(O)(O)C(Nc1cccc(-c2ccc(F)c(F)c2)c1)P(=O)(O)O.
What is the InChIKey of [[3-(3,4-difluorophenyl)anilino]-phosphonomethyl]phosphonic acid?
The InChIKey is XMPAXMHSBKKACC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2NO6P2/c14-11-5-4-9(7-12(11)15)8-2-1-3-10(6-8)16-13(23(17,18)19)24(20,21)22/h1-7,13,16H,(H2,17,18,19)(H2,20,21,22).
What are the key properties of [[3-(3,4-difluorophenyl)anilino]-phosphonomethyl]phosphonic acid?
[[3-(3,4-difluorophenyl)anilino]-phosphonomethyl]phosphonic acid has a molecular weight of 379.19 g/mol, XLogP of 2.68, 5 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-(3,4-difluorophenyl)anilino]-phosphonomethyl]phosphonic acid is sourced from PubChem (CID 5277487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).