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

C17H18BrF2O4P — CID 10181401

IUPAC[[2-bromo-4-(2-phenylpropoxymethyl)phenyl]-difluoromethyl]phosphonic acid
SMILESCC(COCc1ccc(C(F)(F)P(=O)(O)O)c(Br)c1)c1ccccc1
InChIInChI=1S/C17H18BrF2O4P/c1-12(14-5-3-2-4-6-14)10-24-11-13-7-8-15(16(18)9-13)17(19,20)25(21,22)23/h2-9,12H,10-11H2,1H3,(H2,21,22,23)
InChIKeyHZWZMMWHUBXZCW-UHFFFAOYSA-N
MW435.20 g/mol
LogP5.00
Rot. Bonds7

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

[[2-bromo-4-(2-phenylpropoxymethyl)phenyl]-difluoromethyl]phosphonic acid (PubChem CID 10181401) has the molecular formula C17H18BrF2O4P and a molecular weight of 435.20 g/mol. Its IUPAC name is [[2-bromo-4-(2-phenylpropoxymethyl)phenyl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[2-bromo-4-(2-phenylpropoxymethyl)phenyl]-difluoromethyl]phosphonic acid
PubChem CID10181401
Molecular FormulaC17H18BrF2O4P
Molecular Weight435.20 g/mol
Exact Mass434.01
IUPAC Name[[2-bromo-4-(2-phenylpropoxymethyl)phenyl]-difluoromethyl]phosphonic acid
SMILESCC(COCc1ccc(C(F)(F)P(=O)(O)O)c(Br)c1)c1ccccc1
InChIInChI=1S/C17H18BrF2O4P/c1-12(14-5-3-2-4-6-14)10-24-11-13-7-8-15(16(18)9-13)17(19,20)25(21,22)23/h2-9,12H,10-11H2,1H3,(H2,21,22,23)
InChIKeyHZWZMMWHUBXZCW-UHFFFAOYSA-N
XLogP5.00
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.20
LogP ≤ 55.00
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

[[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-[(4-methylsulfanylphenyl)methoxymethyl]phenyl]-difluoromethyl]phosphonic acid
CID 10138950
[[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-(2-naphthalen-1-ylethoxymethyl)phenyl]-difluoromethyl]phosphonic acid
CID 10183736
[[2-Bromo-4-[2-(4-bromophenyl)ethoxymethyl]phenyl]-difluoromethyl]phosphonic acid
CID 10185360
[[2-Bromo-4-[2-[(4-fluorophenyl)methylsulfanyl]ethoxymethyl]phenyl]-difluoromethyl]phosphonic acid
CID 10206345
[[2-Bromo-4-[2-(2-methoxyphenyl)ethoxymethyl]phenyl]-difluoromethyl]phosphonic acid
CID 10225903
[[2-Bromo-4-[2-(4-tert-butylphenyl)ethoxymethyl]phenyl]-difluoromethyl]phosphonic acid
CID 10227484

Frequently Asked Questions

What is the IUPAC name of [[2-bromo-4-(2-phenylpropoxymethyl)phenyl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[2-bromo-4-(2-phenylpropoxymethyl)phenyl]-difluoromethyl]phosphonic acid (CID 10181401) is [[2-bromo-4-(2-phenylpropoxymethyl)phenyl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[2-bromo-4-(2-phenylpropoxymethyl)phenyl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[2-bromo-4-(2-phenylpropoxymethyl)phenyl]-difluoromethyl]phosphonic acid is CC(COCc1ccc(C(F)(F)P(=O)(O)O)c(Br)c1)c1ccccc1.
What is the InChIKey of [[2-bromo-4-(2-phenylpropoxymethyl)phenyl]-difluoromethyl]phosphonic acid?
The InChIKey is HZWZMMWHUBXZCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrF2O4P/c1-12(14-5-3-2-4-6-14)10-24-11-13-7-8-15(16(18)9-13)17(19,20)25(21,22)23/h2-9,12H,10-11H2,1H3,(H2,21,22,23).
What are the key properties of [[2-bromo-4-(2-phenylpropoxymethyl)phenyl]-difluoromethyl]phosphonic acid?
[[2-bromo-4-(2-phenylpropoxymethyl)phenyl]-difluoromethyl]phosphonic acid has a molecular weight of 435.20 g/mol, XLogP of 5.00, 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-phenylpropoxymethyl)phenyl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 10181401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).