[[2-bromo-4-(2-naphthalen-1-ylethoxymethyl)phenyl]-difluoromethyl]phosphonic acid

C20H18BrF2O4P — CID 10183736

IUPAC[[2-bromo-4-(2-naphthalen-1-ylethoxymethyl)phenyl]-difluoromethyl]phosphonic acid
SMILESO=P(O)(O)C(F)(F)c1ccc(COCCc2cccc3ccccc23)cc1Br
InChIInChI=1S/C20H18BrF2O4P/c21-19-12-14(8-9-18(19)20(22,23)28(24,25)26)13-27-11-10-16-6-3-5-15-4-1-2-7-17(15)16/h1-9,12H,10-11,13H2,(H2,24,25,26)
InChIKeyJHCIKVRYOJTHES-UHFFFAOYSA-N
MW471.23 g/mol
LogP5.59
Rot. Bonds7

About [[2-bromo-4-(2-naphthalen-1-ylethoxymethyl)phenyl]-difluoromethyl]phosphonic acid

[[2-bromo-4-(2-naphthalen-1-ylethoxymethyl)phenyl]-difluoromethyl]phosphonic acid (PubChem CID 10183736) has the molecular formula C20H18BrF2O4P and a molecular weight of 471.23 g/mol. Its IUPAC name is [[2-bromo-4-(2-naphthalen-1-ylethoxymethyl)phenyl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[2-bromo-4-(2-naphthalen-1-ylethoxymethyl)phenyl]-difluoromethyl]phosphonic acid
PubChem CID10183736
Molecular FormulaC20H18BrF2O4P
Molecular Weight471.23 g/mol
Exact Mass470.01
IUPAC Name[[2-bromo-4-(2-naphthalen-1-ylethoxymethyl)phenyl]-difluoromethyl]phosphonic acid
SMILESO=P(O)(O)C(F)(F)c1ccc(COCCc2cccc3ccccc23)cc1Br
InChIInChI=1S/C20H18BrF2O4P/c21-19-12-14(8-9-18(19)20(22,23)28(24,25)26)13-27-11-10-16-6-3-5-15-4-1-2-7-17(15)16/h1-9,12H,10-11,13H2,(H2,24,25,26)
InChIKeyJHCIKVRYOJTHES-UHFFFAOYSA-N
XLogP5.59
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.23
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [[2-bromo-4-(2-naphthalen-1-ylethoxymethyl)phenyl]-difluoromethyl]phosphonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[[3-Bromo-7-(methoxymethyl)naphthalen-2-yl]-difluoromethyl]phosphonic acid
CID 44449556
[[2-Bromo-4-(phenylmethoxymethyl)phenyl]-difluoromethyl]phosphonic acid
CID 10112042
[[2-Bromo-4-[2-(2-bromophenyl)ethoxymethyl]phenyl]-difluoromethyl]phosphonic acid
CID 10141733
[[2-Bromo-4-(2,3-diphenylpropoxymethyl)phenyl]-difluoromethyl]phosphonic acid
CID 10142303
[[2-bromo-4-[[(E)-3-(4-bromophenyl)prop-2-enoxy]methyl]phenyl]-difluoromethyl]phosphonic acid
CID 10164578
[[2-Bromo-4-(2-phenylpropoxymethyl)phenyl]-difluoromethyl]phosphonic acid
CID 10181401
[[2-Bromo-4-[2-(4-bromophenyl)ethoxymethyl]phenyl]-difluoromethyl]phosphonic acid
CID 10185360
[[2-Bromo-4-[2-(4-tert-butylphenyl)ethoxymethyl]phenyl]-difluoromethyl]phosphonic acid
CID 10227484
[[2-Bromo-4-(2,2-diphenylethoxymethyl)phenyl]-difluoromethyl]phosphonic acid
CID 10228593
[[2-Bromo-4-(1,2-diphenylethoxymethyl)phenyl]-difluoromethyl]phosphonic acid
CID 10228594
[[2-Bromo-4-(2-phenylethoxymethyl)phenyl]-difluoromethyl]phosphonic acid
CID 10273687
[[2-Bromo-4-[3-(4-bromophenyl)propoxymethyl]phenyl]-difluoromethyl]phosphonic acid
CID 10279348

Frequently Asked Questions

What is the IUPAC name of [[2-bromo-4-(2-naphthalen-1-ylethoxymethyl)phenyl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[2-bromo-4-(2-naphthalen-1-ylethoxymethyl)phenyl]-difluoromethyl]phosphonic acid (CID 10183736) is [[2-bromo-4-(2-naphthalen-1-ylethoxymethyl)phenyl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[2-bromo-4-(2-naphthalen-1-ylethoxymethyl)phenyl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[2-bromo-4-(2-naphthalen-1-ylethoxymethyl)phenyl]-difluoromethyl]phosphonic acid is O=P(O)(O)C(F)(F)c1ccc(COCCc2cccc3ccccc23)cc1Br.
What is the InChIKey of [[2-bromo-4-(2-naphthalen-1-ylethoxymethyl)phenyl]-difluoromethyl]phosphonic acid?
The InChIKey is JHCIKVRYOJTHES-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrF2O4P/c21-19-12-14(8-9-18(19)20(22,23)28(24,25)26)13-27-11-10-16-6-3-5-15-4-1-2-7-17(15)16/h1-9,12H,10-11,13H2,(H2,24,25,26).
What are the key properties of [[2-bromo-4-(2-naphthalen-1-ylethoxymethyl)phenyl]-difluoromethyl]phosphonic acid?
[[2-bromo-4-(2-naphthalen-1-ylethoxymethyl)phenyl]-difluoromethyl]phosphonic acid has a molecular weight of 471.23 g/mol, XLogP of 5.59, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-bromo-4-(2-naphthalen-1-ylethoxymethyl)phenyl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 10183736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).