[[2-bromo-4-(3-phenylpropoxymethyl)phenyl]-difluoromethyl]phosphonic acid

C17H18BrF2O4P — CID 10296647

IUPAC[[2-bromo-4-(3-phenylpropoxymethyl)phenyl]-difluoromethyl]phosphonic acid
SMILESO=P(O)(O)C(F)(F)c1ccc(COCCCc2ccccc2)cc1Br
InChIInChI=1S/C17H18BrF2O4P/c18-16-11-14(8-9-15(16)17(19,20)25(21,22)23)12-24-10-4-7-13-5-2-1-3-6-13/h1-3,5-6,8-9,11H,4,7,10,12H2,(H2,21,22,23)
InChIKeyIDCFNLABCZBBGY-UHFFFAOYSA-N
MW435.20 g/mol
LogP4.83
Rot. Bonds8

About [[2-bromo-4-(3-phenylpropoxymethyl)phenyl]-difluoromethyl]phosphonic acid

[[2-bromo-4-(3-phenylpropoxymethyl)phenyl]-difluoromethyl]phosphonic acid (PubChem CID 10296647) has the molecular formula C17H18BrF2O4P and a molecular weight of 435.20 g/mol. Its IUPAC name is [[2-bromo-4-(3-phenylpropoxymethyl)phenyl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[2-bromo-4-(3-phenylpropoxymethyl)phenyl]-difluoromethyl]phosphonic acid
PubChem CID10296647
Molecular FormulaC17H18BrF2O4P
Molecular Weight435.20 g/mol
Exact Mass434.01
IUPAC Name[[2-bromo-4-(3-phenylpropoxymethyl)phenyl]-difluoromethyl]phosphonic acid
SMILESO=P(O)(O)C(F)(F)c1ccc(COCCCc2ccccc2)cc1Br
InChIInChI=1S/C17H18BrF2O4P/c18-16-11-14(8-9-15(16)17(19,20)25(21,22)23)12-24-10-4-7-13-5-2-1-3-6-13/h1-3,5-6,8-9,11H,4,7,10,12H2,(H2,21,22,23)
InChIKeyIDCFNLABCZBBGY-UHFFFAOYSA-N
XLogP4.83
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.20
LogP ≤ 54.83
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

[[3-Bromo-7-(methoxymethyl)naphthalen-2-yl]-difluoromethyl]phosphonic acid
CID 44449556
[[2-Bromo-4-(hydroxymethyl)phenyl]-difluoromethyl]phosphonic acid
CID 9922948
[[2-Bromo-4-(1-hydroxybut-3-enyl)phenyl]-difluoromethyl]phosphonic acid
CID 10108956
[[2-Bromo-4-(phenylmethoxymethyl)phenyl]-difluoromethyl]phosphonic acid
CID 10112042
[[2-Bromo-4-[(4-methylsulfanylphenyl)methoxymethyl]phenyl]-difluoromethyl]phosphonic acid
CID 10138950
[[2-Bromo-4-[(4-methoxycarbonylphenyl)methoxymethyl]phenyl]-difluoromethyl]phosphonic acid
CID 10139762
[[2-Bromo-4-[(4-bromophenyl)methoxymethyl]phenyl]-difluoromethyl]phosphonic acid
CID 10140971
[[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-[(4-fluorophenoxy)methyl]phenyl]-difluoromethyl]phosphonic acid
CID 10179796
[[2-Bromo-4-(2-phenylpropoxymethyl)phenyl]-difluoromethyl]phosphonic acid
CID 10181401

Frequently Asked Questions

What is the IUPAC name of [[2-bromo-4-(3-phenylpropoxymethyl)phenyl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[2-bromo-4-(3-phenylpropoxymethyl)phenyl]-difluoromethyl]phosphonic acid (CID 10296647) is [[2-bromo-4-(3-phenylpropoxymethyl)phenyl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[2-bromo-4-(3-phenylpropoxymethyl)phenyl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[2-bromo-4-(3-phenylpropoxymethyl)phenyl]-difluoromethyl]phosphonic acid is O=P(O)(O)C(F)(F)c1ccc(COCCCc2ccccc2)cc1Br.
What is the InChIKey of [[2-bromo-4-(3-phenylpropoxymethyl)phenyl]-difluoromethyl]phosphonic acid?
The InChIKey is IDCFNLABCZBBGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrF2O4P/c18-16-11-14(8-9-15(16)17(19,20)25(21,22)23)12-24-10-4-7-13-5-2-1-3-6-13/h1-3,5-6,8-9,11H,4,7,10,12H2,(H2,21,22,23).
What are the key properties of [[2-bromo-4-(3-phenylpropoxymethyl)phenyl]-difluoromethyl]phosphonic acid?
[[2-bromo-4-(3-phenylpropoxymethyl)phenyl]-difluoromethyl]phosphonic acid has a molecular weight of 435.20 g/mol, XLogP of 4.83, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-bromo-4-(3-phenylpropoxymethyl)phenyl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 10296647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).