[(2-bromo-3,4-diethyl-5-methoxyphenyl)-difluoromethyl]phosphonic acid

C12H16BrF2O4P — CID 87922130

IUPAC[(2-bromo-3,4-diethyl-5-methoxyphenyl)-difluoromethyl]phosphonic acid
SMILESCCc1c(OC)cc(C(F)(F)P(=O)(O)O)c(Br)c1CC
InChIInChI=1S/C12H16BrF2O4P/c1-4-7-8(5-2)11(13)9(6-10(7)19-3)12(14,15)20(16,17)18/h6H,4-5H2,1-3H3,(H2,16,17,18)
InChIKeyWKIHIMGBHNMBGT-UHFFFAOYSA-N
MW373.13 g/mol
LogP3.81
Rot. Bonds5

About [(2-bromo-3,4-diethyl-5-methoxyphenyl)-difluoromethyl]phosphonic acid

[(2-bromo-3,4-diethyl-5-methoxyphenyl)-difluoromethyl]phosphonic acid (PubChem CID 87922130) has the molecular formula C12H16BrF2O4P and a molecular weight of 373.13 g/mol. Its IUPAC name is [(2-bromo-3,4-diethyl-5-methoxyphenyl)-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[(2-bromo-3,4-diethyl-5-methoxyphenyl)-difluoromethyl]phosphonic acid
PubChem CID87922130
Molecular FormulaC12H16BrF2O4P
Molecular Weight373.13 g/mol
Exact Mass371.99
IUPAC Name[(2-bromo-3,4-diethyl-5-methoxyphenyl)-difluoromethyl]phosphonic acid
SMILESCCc1c(OC)cc(C(F)(F)P(=O)(O)O)c(Br)c1CC
InChIInChI=1S/C12H16BrF2O4P/c1-4-7-8(5-2)11(13)9(6-10(7)19-3)12(14,15)20(16,17)18/h6H,4-5H2,1-3H3,(H2,16,17,18)
InChIKeyWKIHIMGBHNMBGT-UHFFFAOYSA-N
XLogP3.81
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.13
LogP ≤ 53.81
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-3,4-diethyl-5-methoxyphenyl)-difluoromethyl]phosphonic acid?
The IUPAC name of [(2-bromo-3,4-diethyl-5-methoxyphenyl)-difluoromethyl]phosphonic acid (CID 87922130) is [(2-bromo-3,4-diethyl-5-methoxyphenyl)-difluoromethyl]phosphonic acid.
What is the SMILES notation for [(2-bromo-3,4-diethyl-5-methoxyphenyl)-difluoromethyl]phosphonic acid?
The canonical SMILES for [(2-bromo-3,4-diethyl-5-methoxyphenyl)-difluoromethyl]phosphonic acid is CCc1c(OC)cc(C(F)(F)P(=O)(O)O)c(Br)c1CC.
What is the InChIKey of [(2-bromo-3,4-diethyl-5-methoxyphenyl)-difluoromethyl]phosphonic acid?
The InChIKey is WKIHIMGBHNMBGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrF2O4P/c1-4-7-8(5-2)11(13)9(6-10(7)19-3)12(14,15)20(16,17)18/h6H,4-5H2,1-3H3,(H2,16,17,18).
What are the key properties of [(2-bromo-3,4-diethyl-5-methoxyphenyl)-difluoromethyl]phosphonic acid?
[(2-bromo-3,4-diethyl-5-methoxyphenyl)-difluoromethyl]phosphonic acid has a molecular weight of 373.13 g/mol, XLogP of 3.81, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-bromo-3,4-diethyl-5-methoxyphenyl)-difluoromethyl]phosphonic acid is sourced from PubChem (CID 87922130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).