ethoxy-[2-[5-fluoro-2-(trifluoromethyl)phenyl]-2-oxoethyl]phosphinic acid

C11H11F4O4P — CID 87371519

IUPACethoxy-[2-[5-fluoro-2-(trifluoromethyl)phenyl]-2-oxoethyl]phosphinic acid
SMILESCCOP(=O)(O)CC(=O)c1cc(F)ccc1C(F)(F)F
InChIInChI=1S/C11H11F4O4P/c1-2-19-20(17,18)6-10(16)8-5-7(12)3-4-9(8)11(13,14)15/h3-5H,2,6H2,1H3,(H,17,18)
InChIKeyBXJPLCXTUPJPEQ-UHFFFAOYSA-N
MW314.17 g/mol
LogP3.25
Rot. Bonds5

About ethoxy-[2-[5-fluoro-2-(trifluoromethyl)phenyl]-2-oxoethyl]phosphinic acid

ethoxy-[2-[5-fluoro-2-(trifluoromethyl)phenyl]-2-oxoethyl]phosphinic acid (PubChem CID 87371519) has the molecular formula C11H11F4O4P and a molecular weight of 314.17 g/mol. Its IUPAC name is ethoxy-[2-[5-fluoro-2-(trifluoromethyl)phenyl]-2-oxoethyl]phosphinic acid.

Molecular Properties

Compound Nameethoxy-[2-[5-fluoro-2-(trifluoromethyl)phenyl]-2-oxoethyl]phosphinic acid
PubChem CID87371519
Molecular FormulaC11H11F4O4P
Molecular Weight314.17 g/mol
Exact Mass314.03
IUPAC Nameethoxy-[2-[5-fluoro-2-(trifluoromethyl)phenyl]-2-oxoethyl]phosphinic acid
SMILESCCOP(=O)(O)CC(=O)c1cc(F)ccc1C(F)(F)F
InChIInChI=1S/C11H11F4O4P/c1-2-19-20(17,18)6-10(16)8-5-7(12)3-4-9(8)11(13,14)15/h3-5H,2,6H2,1H3,(H,17,18)
InChIKeyBXJPLCXTUPJPEQ-UHFFFAOYSA-N
XLogP3.25
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.17
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethoxy-[2-oxo-2-[5-(trifluoromethyl)furan-2-yl]ethyl]phosphinic acid
CID 87797224
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CID 91730592
N-decyl-5-fluoro-2-(trifluoromethyl)benzamide
CID 91731309
1-[5-fluoro-2-(trifluoromethyl)phenyl]-2-(4-methylpiperazin-1-yl)ethanone
CID 170861844
[2-[1-benzyl-5-(trifluoromethyl)pyrazol-4-yl]-2-oxoethyl]-ethoxyphosphinic acid
CID 87372060
2-(diethylamino)ethyl 5-fluoro-2-(trifluoromethyl)benzoate
CID 91698999
ethoxy-[2-oxo-3-[3-(trifluoromethyl)phenyl]propyl]phosphinic acid
CID 87761081
ethyl (3R)-3-amino-2-fluoro-3-[5-fluoro-2-(trifluoromethyl)phenyl]propanoate
CID 171242699
dodecyl 2-[[5-fluoro-2-(trifluoromethyl)benzoyl]amino]-3-methylbutanoate
CID 91739536
octadecyl 2-[[5-fluoro-2-(trifluoromethyl)benzoyl]amino]-3-methylbutanoate
CID 91739541
ethyl (3R)-3-amino-2-fluoro-3-[5-fluoro-2-(trifluoromethyl)phenyl]propanoate;hydrochloride
CID 171242700
1-[5-fluoro-2-(trifluoromethyl)phenyl]oct-7-en-1-one
CID 107008348

Frequently Asked Questions

What is the IUPAC name of ethoxy-[2-[5-fluoro-2-(trifluoromethyl)phenyl]-2-oxoethyl]phosphinic acid?
The IUPAC name of ethoxy-[2-[5-fluoro-2-(trifluoromethyl)phenyl]-2-oxoethyl]phosphinic acid (CID 87371519) is ethoxy-[2-[5-fluoro-2-(trifluoromethyl)phenyl]-2-oxoethyl]phosphinic acid.
What is the SMILES notation for ethoxy-[2-[5-fluoro-2-(trifluoromethyl)phenyl]-2-oxoethyl]phosphinic acid?
The canonical SMILES for ethoxy-[2-[5-fluoro-2-(trifluoromethyl)phenyl]-2-oxoethyl]phosphinic acid is CCOP(=O)(O)CC(=O)c1cc(F)ccc1C(F)(F)F.
What is the InChIKey of ethoxy-[2-[5-fluoro-2-(trifluoromethyl)phenyl]-2-oxoethyl]phosphinic acid?
The InChIKey is BXJPLCXTUPJPEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F4O4P/c1-2-19-20(17,18)6-10(16)8-5-7(12)3-4-9(8)11(13,14)15/h3-5H,2,6H2,1H3,(H,17,18).
What are the key properties of ethoxy-[2-[5-fluoro-2-(trifluoromethyl)phenyl]-2-oxoethyl]phosphinic acid?
ethoxy-[2-[5-fluoro-2-(trifluoromethyl)phenyl]-2-oxoethyl]phosphinic acid has a molecular weight of 314.17 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxy-[2-[5-fluoro-2-(trifluoromethyl)phenyl]-2-oxoethyl]phosphinic acid is sourced from PubChem (CID 87371519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).