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

C22H20BrF2O4P — CID 10228593

IUPAC[[2-bromo-4-(2,2-diphenylethoxymethyl)phenyl]-difluoromethyl]phosphonic acid
SMILESO=P(O)(O)C(F)(F)c1ccc(COCC(c2ccccc2)c2ccccc2)cc1Br
InChIInChI=1S/C22H20BrF2O4P/c23-21-13-16(11-12-20(21)22(24,25)30(26,27)28)14-29-15-19(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-13,19H,14-15H2,(H2,26,27,28)
InChIKeyMKFULPBWOJKODY-UHFFFAOYSA-N
MW497.27 g/mol
LogP6.02
Rot. Bonds8

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

[[2-bromo-4-(2,2-diphenylethoxymethyl)phenyl]-difluoromethyl]phosphonic acid (PubChem CID 10228593) has the molecular formula C22H20BrF2O4P and a molecular weight of 497.27 g/mol. Its IUPAC name is [[2-bromo-4-(2,2-diphenylethoxymethyl)phenyl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[2-bromo-4-(2,2-diphenylethoxymethyl)phenyl]-difluoromethyl]phosphonic acid
PubChem CID10228593
Molecular FormulaC22H20BrF2O4P
Molecular Weight497.27 g/mol
Exact Mass496.03
IUPAC Name[[2-bromo-4-(2,2-diphenylethoxymethyl)phenyl]-difluoromethyl]phosphonic acid
SMILESO=P(O)(O)C(F)(F)c1ccc(COCC(c2ccccc2)c2ccccc2)cc1Br
InChIInChI=1S/C22H20BrF2O4P/c23-21-13-16(11-12-20(21)22(24,25)30(26,27)28)14-29-15-19(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-13,19H,14-15H2,(H2,26,27,28)
InChIKeyMKFULPBWOJKODY-UHFFFAOYSA-N
XLogP6.02
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.27
LogP ≤ 56.02
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-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-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-(4-tert-butylphenyl)ethoxymethyl]phenyl]-difluoromethyl]phosphonic acid
CID 10227484
[[2-Bromo-4-(1,2-diphenylethoxymethyl)phenyl]-difluoromethyl]phosphonic acid
CID 10228594

Frequently Asked Questions

What is the IUPAC name of [[2-bromo-4-(2,2-diphenylethoxymethyl)phenyl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[2-bromo-4-(2,2-diphenylethoxymethyl)phenyl]-difluoromethyl]phosphonic acid (CID 10228593) is [[2-bromo-4-(2,2-diphenylethoxymethyl)phenyl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[2-bromo-4-(2,2-diphenylethoxymethyl)phenyl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[2-bromo-4-(2,2-diphenylethoxymethyl)phenyl]-difluoromethyl]phosphonic acid is O=P(O)(O)C(F)(F)c1ccc(COCC(c2ccccc2)c2ccccc2)cc1Br.
What is the InChIKey of [[2-bromo-4-(2,2-diphenylethoxymethyl)phenyl]-difluoromethyl]phosphonic acid?
The InChIKey is MKFULPBWOJKODY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrF2O4P/c23-21-13-16(11-12-20(21)22(24,25)30(26,27)28)14-29-15-19(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-13,19H,14-15H2,(H2,26,27,28).
What are the key properties of [[2-bromo-4-(2,2-diphenylethoxymethyl)phenyl]-difluoromethyl]phosphonic acid?
[[2-bromo-4-(2,2-diphenylethoxymethyl)phenyl]-difluoromethyl]phosphonic acid has a molecular weight of 497.27 g/mol, XLogP of 6.02, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-bromo-4-(2,2-diphenylethoxymethyl)phenyl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 10228593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).