[[2-bromo-4-(2-phenylethoxymethyl)phenyl]-difluoromethyl]phosphonic acid

C16H16BrF2O4P — CID 10273687

IUPAC[[2-bromo-4-(2-phenylethoxymethyl)phenyl]-difluoromethyl]phosphonic acid
SMILESO=P(O)(O)C(F)(F)c1ccc(COCCc2ccccc2)cc1Br
InChIInChI=1S/C16H16BrF2O4P/c17-15-10-13(6-7-14(15)16(18,19)24(20,21)22)11-23-9-8-12-4-2-1-3-5-12/h1-7,10H,8-9,11H2,(H2,20,21,22)
InChIKeyVSZNETVTMCSNHT-UHFFFAOYSA-N
MW421.17 g/mol
LogP4.44
Rot. Bonds7

About [[2-bromo-4-(2-phenylethoxymethyl)phenyl]-difluoromethyl]phosphonic acid

[[2-bromo-4-(2-phenylethoxymethyl)phenyl]-difluoromethyl]phosphonic acid (PubChem CID 10273687) has the molecular formula C16H16BrF2O4P and a molecular weight of 421.17 g/mol. Its IUPAC name is [[2-bromo-4-(2-phenylethoxymethyl)phenyl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[2-bromo-4-(2-phenylethoxymethyl)phenyl]-difluoromethyl]phosphonic acid
PubChem CID10273687
Molecular FormulaC16H16BrF2O4P
Molecular Weight421.17 g/mol
Exact Mass419.99
IUPAC Name[[2-bromo-4-(2-phenylethoxymethyl)phenyl]-difluoromethyl]phosphonic acid
SMILESO=P(O)(O)C(F)(F)c1ccc(COCCc2ccccc2)cc1Br
InChIInChI=1S/C16H16BrF2O4P/c17-15-10-13(6-7-14(15)16(18,19)24(20,21)22)11-23-9-8-12-4-2-1-3-5-12/h1-7,10H,8-9,11H2,(H2,20,21,22)
InChIKeyVSZNETVTMCSNHT-UHFFFAOYSA-N
XLogP4.44
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.17
LogP ≤ 54.44
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'}

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Related Compounds

[[2-bromo-4-[(4-fluorophenoxy)methyl]phenyl]-difluoromethyl]phosphonic acid
CID 10179796
[[4-[2-(benzenesulfonamido)ethyl]-2-bromophenyl]-difluoromethyl]phosphonic acid
CID 11677150
[[2-bromo-4-(ethylaminomethyl)phenyl]-difluoromethyl]phosphonic acid
CID 11681703
2-amino-3-[3-bromo-4-[difluoro(phosphono)methyl]phenyl]propanoic acid
CID 11667898
[[2-bromo-4-[2-(4-chlorophenyl)ethoxymethyl]phenyl]-difluoromethoxy]-hydroxy-oxophosphanium
CID 71221108
[(2-bromo-4-fluorophenyl)-difluoromethyl]phosphonic acid
CID 11645166
[[2-bromo-4-[(2-methoxycarbonylphenyl)methyl]phenyl]-difluoromethyl]phosphonic acid
CID 91295352
4-(2-phenylethoxymethyl)benzoic acid
CID 28994595
[1-[4-[[N-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]anilino]methyl]phenyl]-1-fluoroethyl]phosphonic acid
CID 143170583
[[2-bromo-4-(cyclopropylmethylsulfanylmethyl)phenyl]-difluoromethyl]phosphonic acid
CID 10293559
[[2-bromo-4-[3-(3-bromophenyl)sulfanylpropyl]phenyl]-difluoromethyl]phosphonic acid;[[2-bromo-4-[3-(3,5-dichlorophenyl)sulfanylpropyl]phenyl]-difluoromethyl]phosphonic acid
CID 142086008
[[2-bromo-4-[(2-bromo-5-fluorophenyl)methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid
CID 10311567

Frequently Asked Questions

What is the IUPAC name of [[2-bromo-4-(2-phenylethoxymethyl)phenyl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[2-bromo-4-(2-phenylethoxymethyl)phenyl]-difluoromethyl]phosphonic acid (CID 10273687) is [[2-bromo-4-(2-phenylethoxymethyl)phenyl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[2-bromo-4-(2-phenylethoxymethyl)phenyl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[2-bromo-4-(2-phenylethoxymethyl)phenyl]-difluoromethyl]phosphonic acid is O=P(O)(O)C(F)(F)c1ccc(COCCc2ccccc2)cc1Br.
What is the InChIKey of [[2-bromo-4-(2-phenylethoxymethyl)phenyl]-difluoromethyl]phosphonic acid?
The InChIKey is VSZNETVTMCSNHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrF2O4P/c17-15-10-13(6-7-14(15)16(18,19)24(20,21)22)11-23-9-8-12-4-2-1-3-5-12/h1-7,10H,8-9,11H2,(H2,20,21,22).
What are the key properties of [[2-bromo-4-(2-phenylethoxymethyl)phenyl]-difluoromethyl]phosphonic acid?
[[2-bromo-4-(2-phenylethoxymethyl)phenyl]-difluoromethyl]phosphonic acid has a molecular weight of 421.17 g/mol, XLogP of 4.44, 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-phenylethoxymethyl)phenyl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 10273687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).