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

C15H14BrF2O4P — CID 10112042

IUPAC[[2-bromo-4-(phenylmethoxymethyl)phenyl]-difluoromethyl]phosphonic acid
SMILESO=P(O)(O)C(F)(F)c1ccc(COCc2ccccc2)cc1Br
InChIInChI=1S/C15H14BrF2O4P/c16-14-8-12(10-22-9-11-4-2-1-3-5-11)6-7-13(14)15(17,18)23(19,20)21/h1-8H,9-10H2,(H2,19,20,21)
InChIKeyCNHLKJLVUAHAKZ-UHFFFAOYSA-N
MW407.15 g/mol
LogP4.39
Rot. Bonds6

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

[[2-bromo-4-(phenylmethoxymethyl)phenyl]-difluoromethyl]phosphonic acid (PubChem CID 10112042) has the molecular formula C15H14BrF2O4P and a molecular weight of 407.15 g/mol. Its IUPAC name is [[2-bromo-4-(phenylmethoxymethyl)phenyl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[2-bromo-4-(phenylmethoxymethyl)phenyl]-difluoromethyl]phosphonic acid
PubChem CID10112042
Molecular FormulaC15H14BrF2O4P
Molecular Weight407.15 g/mol
Exact Mass405.98
IUPAC Name[[2-bromo-4-(phenylmethoxymethyl)phenyl]-difluoromethyl]phosphonic acid
SMILESO=P(O)(O)C(F)(F)c1ccc(COCc2ccccc2)cc1Br
InChIInChI=1S/C15H14BrF2O4P/c16-14-8-12(10-22-9-11-4-2-1-3-5-11)6-7-13(14)15(17,18)23(19,20)21/h1-8H,9-10H2,(H2,19,20,21)
InChIKeyCNHLKJLVUAHAKZ-UHFFFAOYSA-N
XLogP4.39
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.15
LogP ≤ 54.39
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-(phenylmethoxymethyl)phenyl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[2-bromo-4-(phenylmethoxymethyl)phenyl]-difluoromethyl]phosphonic acid (CID 10112042) is [[2-bromo-4-(phenylmethoxymethyl)phenyl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[2-bromo-4-(phenylmethoxymethyl)phenyl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[2-bromo-4-(phenylmethoxymethyl)phenyl]-difluoromethyl]phosphonic acid is O=P(O)(O)C(F)(F)c1ccc(COCc2ccccc2)cc1Br.
What is the InChIKey of [[2-bromo-4-(phenylmethoxymethyl)phenyl]-difluoromethyl]phosphonic acid?
The InChIKey is CNHLKJLVUAHAKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrF2O4P/c16-14-8-12(10-22-9-11-4-2-1-3-5-11)6-7-13(14)15(17,18)23(19,20)21/h1-8H,9-10H2,(H2,19,20,21).
What are the key properties of [[2-bromo-4-(phenylmethoxymethyl)phenyl]-difluoromethyl]phosphonic acid?
[[2-bromo-4-(phenylmethoxymethyl)phenyl]-difluoromethyl]phosphonic acid has a molecular weight of 407.15 g/mol, XLogP of 4.39, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-bromo-4-(phenylmethoxymethyl)phenyl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 10112042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).