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

C16H15Br2F2O4P — CID 10185360

IUPAC[[2-bromo-4-[2-(4-bromophenyl)ethoxymethyl]phenyl]-difluoromethyl]phosphonic acid
SMILESO=P(O)(O)C(F)(F)c1ccc(COCCc2ccc(Br)cc2)cc1Br
InChIInChI=1S/C16H15Br2F2O4P/c17-13-4-1-11(2-5-13)7-8-24-10-12-3-6-14(15(18)9-12)16(19,20)25(21,22)23/h1-6,9H,7-8,10H2,(H2,21,22,23)
InChIKeyYSJAKDMDXLVXOA-UHFFFAOYSA-N
MW500.07 g/mol
LogP5.20
Rot. Bonds7

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

[[2-bromo-4-[2-(4-bromophenyl)ethoxymethyl]phenyl]-difluoromethyl]phosphonic acid (PubChem CID 10185360) has the molecular formula C16H15Br2F2O4P and a molecular weight of 500.07 g/mol. Its IUPAC name is [[2-bromo-4-[2-(4-bromophenyl)ethoxymethyl]phenyl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[2-bromo-4-[2-(4-bromophenyl)ethoxymethyl]phenyl]-difluoromethyl]phosphonic acid
PubChem CID10185360
Molecular FormulaC16H15Br2F2O4P
Molecular Weight500.07 g/mol
Exact Mass497.90
IUPAC Name[[2-bromo-4-[2-(4-bromophenyl)ethoxymethyl]phenyl]-difluoromethyl]phosphonic acid
SMILESO=P(O)(O)C(F)(F)c1ccc(COCCc2ccc(Br)cc2)cc1Br
InChIInChI=1S/C16H15Br2F2O4P/c17-13-4-1-11(2-5-13)7-8-24-10-12-3-6-14(15(18)9-12)16(19,20)25(21,22)23/h1-6,9H,7-8,10H2,(H2,21,22,23)
InChIKeyYSJAKDMDXLVXOA-UHFFFAOYSA-N
XLogP5.20
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.07
LogP ≤ 55.20
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-(phenylmethoxymethyl)phenyl]-difluoromethyl]phosphonic acid
CID 10112042
[[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-phenylpropoxymethyl)phenyl]-difluoromethyl]phosphonic acid
CID 10181401
[[2-Bromo-4-(2-naphthalen-1-ylethoxymethyl)phenyl]-difluoromethyl]phosphonic acid
CID 10183736
[[2-Bromo-4-[2-[(4-fluorophenyl)methylsulfanyl]ethoxymethyl]phenyl]-difluoromethyl]phosphonic acid
CID 10206345
[[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

Frequently Asked Questions

What is the IUPAC name of [[2-bromo-4-[2-(4-bromophenyl)ethoxymethyl]phenyl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[2-bromo-4-[2-(4-bromophenyl)ethoxymethyl]phenyl]-difluoromethyl]phosphonic acid (CID 10185360) is [[2-bromo-4-[2-(4-bromophenyl)ethoxymethyl]phenyl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[2-bromo-4-[2-(4-bromophenyl)ethoxymethyl]phenyl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[2-bromo-4-[2-(4-bromophenyl)ethoxymethyl]phenyl]-difluoromethyl]phosphonic acid is O=P(O)(O)C(F)(F)c1ccc(COCCc2ccc(Br)cc2)cc1Br.
What is the InChIKey of [[2-bromo-4-[2-(4-bromophenyl)ethoxymethyl]phenyl]-difluoromethyl]phosphonic acid?
The InChIKey is YSJAKDMDXLVXOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Br2F2O4P/c17-13-4-1-11(2-5-13)7-8-24-10-12-3-6-14(15(18)9-12)16(19,20)25(21,22)23/h1-6,9H,7-8,10H2,(H2,21,22,23).
What are the key properties of [[2-bromo-4-[2-(4-bromophenyl)ethoxymethyl]phenyl]-difluoromethyl]phosphonic acid?
[[2-bromo-4-[2-(4-bromophenyl)ethoxymethyl]phenyl]-difluoromethyl]phosphonic acid has a molecular weight of 500.07 g/mol, XLogP of 5.20, 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-(4-bromophenyl)ethoxymethyl]phenyl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 10185360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).