[3-(4-fluorophenoxy)-3-methyl-2-oxobutyl]phosphonic acid

C11H14FO5P — CID 67857363

IUPAC[3-(4-fluorophenoxy)-3-methyl-2-oxobutyl]phosphonic acid
SMILESCC(C)(Oc1ccc(F)cc1)C(=O)CP(=O)(O)O
InChIInChI=1S/C11H14FO5P/c1-11(2,10(13)7-18(14,15)16)17-9-5-3-8(12)4-6-9/h3-6H,7H2,1-2H3,(H2,14,15,16)
InChIKeyVKGCRWXSIPJKRE-UHFFFAOYSA-N
MW276.20 g/mol
LogP1.73
Rot. Bonds5

About [3-(4-fluorophenoxy)-3-methyl-2-oxobutyl]phosphonic acid

[3-(4-fluorophenoxy)-3-methyl-2-oxobutyl]phosphonic acid (PubChem CID 67857363) has the molecular formula C11H14FO5P and a molecular weight of 276.20 g/mol. Its IUPAC name is [3-(4-fluorophenoxy)-3-methyl-2-oxobutyl]phosphonic acid.

Molecular Properties

Compound Name[3-(4-fluorophenoxy)-3-methyl-2-oxobutyl]phosphonic acid
PubChem CID67857363
Molecular FormulaC11H14FO5P
Molecular Weight276.20 g/mol
Exact Mass276.06
IUPAC Name[3-(4-fluorophenoxy)-3-methyl-2-oxobutyl]phosphonic acid
SMILESCC(C)(Oc1ccc(F)cc1)C(=O)CP(=O)(O)O
InChIInChI=1S/C11H14FO5P/c1-11(2,10(13)7-18(14,15)16)17-9-5-3-8(12)4-6-9/h3-6H,7H2,1-2H3,(H2,14,15,16)
InChIKeyVKGCRWXSIPJKRE-UHFFFAOYSA-N
XLogP1.73
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.20
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3-(4-chlorophenoxy)-3-methyl-2-oxobutyl]phosphonic acid
CID 67557026
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2-[4-[(4-fluorophenyl)carbamoyl]phenoxy]-2-methylpropanoic acid
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2-(4-fluorophenoxy)-N-(4-hydroxy-2,2-dimethylbutyl)-2-methylpropanamide
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2-(4-fluorophenoxy)-N-(4-fluorophenyl)sulfonyl-2-methylpropanamide
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methyl 2-[[2-(4-fluorophenoxy)-2-methylpropanoyl]amino]-2-methylpentanoate
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2-(4-fluorophenoxy)-N-(1-hydroxy-3-methylpentan-3-yl)-2-methylpropanamide
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CID 30854578

Frequently Asked Questions

What is the IUPAC name of [3-(4-fluorophenoxy)-3-methyl-2-oxobutyl]phosphonic acid?
The IUPAC name of [3-(4-fluorophenoxy)-3-methyl-2-oxobutyl]phosphonic acid (CID 67857363) is [3-(4-fluorophenoxy)-3-methyl-2-oxobutyl]phosphonic acid.
What is the SMILES notation for [3-(4-fluorophenoxy)-3-methyl-2-oxobutyl]phosphonic acid?
The canonical SMILES for [3-(4-fluorophenoxy)-3-methyl-2-oxobutyl]phosphonic acid is CC(C)(Oc1ccc(F)cc1)C(=O)CP(=O)(O)O.
What is the InChIKey of [3-(4-fluorophenoxy)-3-methyl-2-oxobutyl]phosphonic acid?
The InChIKey is VKGCRWXSIPJKRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FO5P/c1-11(2,10(13)7-18(14,15)16)17-9-5-3-8(12)4-6-9/h3-6H,7H2,1-2H3,(H2,14,15,16).
What are the key properties of [3-(4-fluorophenoxy)-3-methyl-2-oxobutyl]phosphonic acid?
[3-(4-fluorophenoxy)-3-methyl-2-oxobutyl]phosphonic acid has a molecular weight of 276.20 g/mol, XLogP of 1.73, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-fluorophenoxy)-3-methyl-2-oxobutyl]phosphonic acid is sourced from PubChem (CID 67857363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).