[(2-bromo-3-methylphenyl)-difluoromethyl]phosphonic acid

C8H8BrF2O3P — CID 11652357

IUPAC[(2-bromo-3-methylphenyl)-difluoromethyl]phosphonic acid
SMILESCc1cccc(C(F)(F)P(=O)(O)O)c1Br
InChIInChI=1S/C8H8BrF2O3P/c1-5-3-2-4-6(7(5)9)8(10,11)15(12,13)14/h2-4H,1H3,(H2,12,13,14)
InChIKeyHXAJZSNUGJUYGQ-UHFFFAOYSA-N
MW301.02 g/mol
LogP2.98
Rot. Bonds2

About [(2-bromo-3-methylphenyl)-difluoromethyl]phosphonic acid

[(2-bromo-3-methylphenyl)-difluoromethyl]phosphonic acid (PubChem CID 11652357) has the molecular formula C8H8BrF2O3P and a molecular weight of 301.02 g/mol. Its IUPAC name is [(2-bromo-3-methylphenyl)-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[(2-bromo-3-methylphenyl)-difluoromethyl]phosphonic acid
PubChem CID11652357
Molecular FormulaC8H8BrF2O3P
Molecular Weight301.02 g/mol
Exact Mass299.94
IUPAC Name[(2-bromo-3-methylphenyl)-difluoromethyl]phosphonic acid
SMILESCc1cccc(C(F)(F)P(=O)(O)O)c1Br
InChIInChI=1S/C8H8BrF2O3P/c1-5-3-2-4-6(7(5)9)8(10,11)15(12,13)14/h2-4H,1H3,(H2,12,13,14)
InChIKeyHXAJZSNUGJUYGQ-UHFFFAOYSA-N
XLogP2.98
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.02
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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-3-methylphenyl)-difluoromethyl]phosphonic acid?
The IUPAC name of [(2-bromo-3-methylphenyl)-difluoromethyl]phosphonic acid (CID 11652357) is [(2-bromo-3-methylphenyl)-difluoromethyl]phosphonic acid.
What is the SMILES notation for [(2-bromo-3-methylphenyl)-difluoromethyl]phosphonic acid?
The canonical SMILES for [(2-bromo-3-methylphenyl)-difluoromethyl]phosphonic acid is Cc1cccc(C(F)(F)P(=O)(O)O)c1Br.
What is the InChIKey of [(2-bromo-3-methylphenyl)-difluoromethyl]phosphonic acid?
The InChIKey is HXAJZSNUGJUYGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrF2O3P/c1-5-3-2-4-6(7(5)9)8(10,11)15(12,13)14/h2-4H,1H3,(H2,12,13,14).
What are the key properties of [(2-bromo-3-methylphenyl)-difluoromethyl]phosphonic acid?
[(2-bromo-3-methylphenyl)-difluoromethyl]phosphonic acid has a molecular weight of 301.02 g/mol, XLogP of 2.98, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-bromo-3-methylphenyl)-difluoromethyl]phosphonic acid is sourced from PubChem (CID 11652357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).