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

C15H13Br2F2O4P — CID 10140971

IUPAC[[2-bromo-4-[(4-bromophenyl)methoxymethyl]phenyl]-difluoromethyl]phosphonic acid
SMILESO=P(O)(O)C(F)(F)c1ccc(COCc2ccc(Br)cc2)cc1Br
InChIInChI=1S/C15H13Br2F2O4P/c16-12-4-1-10(2-5-12)8-23-9-11-3-6-13(14(17)7-11)15(18,19)24(20,21)22/h1-7H,8-9H2,(H2,20,21,22)
InChIKeySFORRJDXYWEZIZ-UHFFFAOYSA-N
MW486.04 g/mol
LogP5.16
Rot. Bonds6

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

[[2-bromo-4-[(4-bromophenyl)methoxymethyl]phenyl]-difluoromethyl]phosphonic acid (PubChem CID 10140971) has the molecular formula C15H13Br2F2O4P and a molecular weight of 486.04 g/mol. Its IUPAC name is [[2-bromo-4-[(4-bromophenyl)methoxymethyl]phenyl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[2-bromo-4-[(4-bromophenyl)methoxymethyl]phenyl]-difluoromethyl]phosphonic acid
PubChem CID10140971
Molecular FormulaC15H13Br2F2O4P
Molecular Weight486.04 g/mol
Exact Mass483.89
IUPAC Name[[2-bromo-4-[(4-bromophenyl)methoxymethyl]phenyl]-difluoromethyl]phosphonic acid
SMILESO=P(O)(O)C(F)(F)c1ccc(COCc2ccc(Br)cc2)cc1Br
InChIInChI=1S/C15H13Br2F2O4P/c16-12-4-1-10(2-5-12)8-23-9-11-3-6-13(14(17)7-11)15(18,19)24(20,21)22/h1-7H,8-9H2,(H2,20,21,22)
InChIKeySFORRJDXYWEZIZ-UHFFFAOYSA-N
XLogP5.16
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.04
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[2-bromo-4-[(4-bromophenyl)methoxymethyl]phenyl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[2-bromo-4-[(4-bromophenyl)methoxymethyl]phenyl]-difluoromethyl]phosphonic acid (CID 10140971) is [[2-bromo-4-[(4-bromophenyl)methoxymethyl]phenyl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[2-bromo-4-[(4-bromophenyl)methoxymethyl]phenyl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[2-bromo-4-[(4-bromophenyl)methoxymethyl]phenyl]-difluoromethyl]phosphonic acid is O=P(O)(O)C(F)(F)c1ccc(COCc2ccc(Br)cc2)cc1Br.
What is the InChIKey of [[2-bromo-4-[(4-bromophenyl)methoxymethyl]phenyl]-difluoromethyl]phosphonic acid?
The InChIKey is SFORRJDXYWEZIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Br2F2O4P/c16-12-4-1-10(2-5-12)8-23-9-11-3-6-13(14(17)7-11)15(18,19)24(20,21)22/h1-7H,8-9H2,(H2,20,21,22).
What are the key properties of [[2-bromo-4-[(4-bromophenyl)methoxymethyl]phenyl]-difluoromethyl]phosphonic acid?
[[2-bromo-4-[(4-bromophenyl)methoxymethyl]phenyl]-difluoromethyl]phosphonic acid has a molecular weight of 486.04 g/mol, XLogP of 5.16, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-bromo-4-[(4-bromophenyl)methoxymethyl]phenyl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 10140971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).