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

C14H11BrF3O4P — CID 10179796

IUPAC[[2-bromo-4-[(4-fluorophenoxy)methyl]phenyl]-difluoromethyl]phosphonic acid
SMILESO=P(O)(O)C(F)(F)c1ccc(COc2ccc(F)cc2)cc1Br
InChIInChI=1S/C14H11BrF3O4P/c15-13-7-9(8-22-11-4-2-10(16)3-5-11)1-6-12(13)14(17,18)23(19,20)21/h1-7H,8H2,(H2,19,20,21)
InChIKeyLJXLFHHMHIWHHN-UHFFFAOYSA-N
MW411.11 g/mol
LogP4.39
Rot. Bonds5

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

[[2-bromo-4-[(4-fluorophenoxy)methyl]phenyl]-difluoromethyl]phosphonic acid (PubChem CID 10179796) has the molecular formula C14H11BrF3O4P and a molecular weight of 411.11 g/mol. Its IUPAC name is [[2-bromo-4-[(4-fluorophenoxy)methyl]phenyl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[2-bromo-4-[(4-fluorophenoxy)methyl]phenyl]-difluoromethyl]phosphonic acid
PubChem CID10179796
Molecular FormulaC14H11BrF3O4P
Molecular Weight411.11 g/mol
Exact Mass409.95
IUPAC Name[[2-bromo-4-[(4-fluorophenoxy)methyl]phenyl]-difluoromethyl]phosphonic acid
SMILESO=P(O)(O)C(F)(F)c1ccc(COc2ccc(F)cc2)cc1Br
InChIInChI=1S/C14H11BrF3O4P/c15-13-7-9(8-22-11-4-2-10(16)3-5-11)1-6-12(13)14(17,18)23(19,20)21/h1-7H,8H2,(H2,19,20,21)
InChIKeyLJXLFHHMHIWHHN-UHFFFAOYSA-N
XLogP4.39
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.11
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(2-bromo-4-fluorophenyl)-difluoromethyl]phosphonic acid
CID 11645166
[[2-bromo-4-(2-phenylethoxymethyl)phenyl]-difluoromethyl]phosphonic acid
CID 10273687
[[2-bromo-4-[(2-bromo-5-fluorophenyl)methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid
CID 10311567
[[2-bromo-4-(ethylaminomethyl)phenyl]-difluoromethyl]phosphonic acid
CID 11681703
2-bromo-4-[(4-fluorophenoxy)methyl]aniline
CID 117220466
2-amino-3-[3-bromo-4-[difluoro(phosphono)methyl]phenyl]propanoic acid
CID 11667898
[[2-bromo-4-(cyclopropylmethylsulfanylmethyl)phenyl]-difluoromethyl]phosphonic acid
CID 10293559
[[2-bromo-4-[(N-[5-(4-cyanophenyl)-1,3-oxazol-2-yl]-4-fluoroanilino)methyl]phenyl]-difluoromethyl]phosphonic acid
CID 69464597
1-bromo-3-[(4-fluorophenoxy)methyl]benzene
CID 60643983
[[4-[2-(benzenesulfonamido)ethyl]-2-bromophenyl]-difluoromethyl]phosphonic acid
CID 11677150
[[2-bromo-4-(2-piperidin-1-ylethylsulfanylmethyl)phenyl]-difluoromethyl]phosphonic acid
CID 18374506
1-bromo-3-fluoro-5-[(4-fluorophenoxy)methyl]benzene
CID 79702949

Frequently Asked Questions

What is the IUPAC name of [[2-bromo-4-[(4-fluorophenoxy)methyl]phenyl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[2-bromo-4-[(4-fluorophenoxy)methyl]phenyl]-difluoromethyl]phosphonic acid (CID 10179796) is [[2-bromo-4-[(4-fluorophenoxy)methyl]phenyl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[2-bromo-4-[(4-fluorophenoxy)methyl]phenyl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[2-bromo-4-[(4-fluorophenoxy)methyl]phenyl]-difluoromethyl]phosphonic acid is O=P(O)(O)C(F)(F)c1ccc(COc2ccc(F)cc2)cc1Br.
What is the InChIKey of [[2-bromo-4-[(4-fluorophenoxy)methyl]phenyl]-difluoromethyl]phosphonic acid?
The InChIKey is LJXLFHHMHIWHHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrF3O4P/c15-13-7-9(8-22-11-4-2-10(16)3-5-11)1-6-12(13)14(17,18)23(19,20)21/h1-7H,8H2,(H2,19,20,21).
What are the key properties of [[2-bromo-4-[(4-fluorophenoxy)methyl]phenyl]-difluoromethyl]phosphonic acid?
[[2-bromo-4-[(4-fluorophenoxy)methyl]phenyl]-difluoromethyl]phosphonic acid has a molecular weight of 411.11 g/mol, XLogP of 4.39, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-bromo-4-[(4-fluorophenoxy)methyl]phenyl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 10179796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).