2-fluoro-2-(phenylmethoxymethyl)propanedioic acid

C11H11FO5 — CID 67878922

IUPAC2-fluoro-2-(phenylmethoxymethyl)propanedioic acid
SMILESO=C(O)C(F)(COCc1ccccc1)C(=O)O
InChIInChI=1S/C11H11FO5/c12-11(9(13)14,10(15)16)7-17-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,13,14)(H,15,16)
InChIKeyNZIMNLVXDBSCDW-UHFFFAOYSA-N
MW242.20 g/mol
LogP1.08
Rot. Bonds6

About 2-fluoro-2-(phenylmethoxymethyl)propanedioic acid

2-fluoro-2-(phenylmethoxymethyl)propanedioic acid (PubChem CID 67878922) has the molecular formula C11H11FO5 and a molecular weight of 242.20 g/mol. Its IUPAC name is 2-fluoro-2-(phenylmethoxymethyl)propanedioic acid.

Molecular Properties

Compound Name2-fluoro-2-(phenylmethoxymethyl)propanedioic acid
PubChem CID67878922
Molecular FormulaC11H11FO5
Molecular Weight242.20 g/mol
Exact Mass242.06
IUPAC Name2-fluoro-2-(phenylmethoxymethyl)propanedioic acid
SMILESO=C(O)C(F)(COCc1ccccc1)C(=O)O
InChIInChI=1S/C11H11FO5/c12-11(9(13)14,10(15)16)7-17-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,13,14)(H,15,16)
InChIKeyNZIMNLVXDBSCDW-UHFFFAOYSA-N
XLogP1.08
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.20
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2,2-dimethyl-3-phenylmethoxypropanoic acid
CID 13478288
2-fluoro-2-methyl-3-phenylmethoxypropan-1-ol
CID 10821802
(2S)-2-amino-2-methyl-3-phenylmethoxypropanoic acid
CID 121267296
[3,3,3-trifluoro-2,2-bis(trifluoromethyl)propoxy]methylbenzene
CID 139782867
3,3,3-trifluoro-2-(phenylmethoxymethyl)propanoic acid
CID 23113141
2-(trifluoromethoxy)ethoxymethylbenzene
CID 154682514
2-(2,2,2-trifluoroethoxy)ethoxymethylbenzene
CID 14221122
1-benzyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea
CID 24664664
2-(hydroxymethyl)-2-(phenylmethoxymethyl)propane-1,3-diol
CID 11974408
1,3-bis[(2,2-difluoro-3-phenylmethoxypropoxy)methyl]benzene
CID 101245599
[2-(acetyloxymethyl)-2-fluoro-4-phenylmethoxybutyl] acetate
CID 54119592
2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(phenylmethoxymethyl)propanoic acid
CID 22557178

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-2-(phenylmethoxymethyl)propanedioic acid?
The IUPAC name of 2-fluoro-2-(phenylmethoxymethyl)propanedioic acid (CID 67878922) is 2-fluoro-2-(phenylmethoxymethyl)propanedioic acid.
What is the SMILES notation for 2-fluoro-2-(phenylmethoxymethyl)propanedioic acid?
The canonical SMILES for 2-fluoro-2-(phenylmethoxymethyl)propanedioic acid is O=C(O)C(F)(COCc1ccccc1)C(=O)O.
What is the InChIKey of 2-fluoro-2-(phenylmethoxymethyl)propanedioic acid?
The InChIKey is NZIMNLVXDBSCDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FO5/c12-11(9(13)14,10(15)16)7-17-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,13,14)(H,15,16).
What are the key properties of 2-fluoro-2-(phenylmethoxymethyl)propanedioic acid?
2-fluoro-2-(phenylmethoxymethyl)propanedioic acid has a molecular weight of 242.20 g/mol, XLogP of 1.08, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-2-(phenylmethoxymethyl)propanedioic acid is sourced from PubChem (CID 67878922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).