2-[3-(2,2-difluoroethoxy)phenyl]propanedioic acid

C11H10F2O5 — CID 151482458

IUPAC2-[3-(2,2-difluoroethoxy)phenyl]propanedioic acid
SMILESO=C(O)C(C(=O)O)c1cccc(OCC(F)F)c1
InChIInChI=1S/C11H10F2O5/c12-8(13)5-18-7-3-1-2-6(4-7)9(10(14)15)11(16)17/h1-4,8-9H,5H2,(H,14,15)(H,16,17)
InChIKeyPMTKMJISNWMQDN-UHFFFAOYSA-N
MW260.19 g/mol
LogP1.58
Rot. Bonds6

About 2-[3-(2,2-difluoroethoxy)phenyl]propanedioic acid

2-[3-(2,2-difluoroethoxy)phenyl]propanedioic acid (PubChem CID 151482458) has the molecular formula C11H10F2O5 and a molecular weight of 260.19 g/mol. Its IUPAC name is 2-[3-(2,2-difluoroethoxy)phenyl]propanedioic acid.

Molecular Properties

Compound Name2-[3-(2,2-difluoroethoxy)phenyl]propanedioic acid
PubChem CID151482458
Molecular FormulaC11H10F2O5
Molecular Weight260.19 g/mol
Exact Mass260.05
IUPAC Name2-[3-(2,2-difluoroethoxy)phenyl]propanedioic acid
SMILESO=C(O)C(C(=O)O)c1cccc(OCC(F)F)c1
InChIInChI=1S/C11H10F2O5/c12-8(13)5-18-7-3-1-2-6(4-7)9(10(14)15)11(16)17/h1-4,8-9H,5H2,(H,14,15)(H,16,17)
InChIKeyPMTKMJISNWMQDN-UHFFFAOYSA-N
XLogP1.58
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.19
LogP ≤ 51.58
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

1-[3-(2,2-difluoroethoxy)phenyl]ethanamine;hydrochloride
CID 131801467
2-[3-(dicarboxymethyl)phenyl]propanedioic acid
CID 90984289
4-(2,2-difluoroethoxy)-2-hydroxybenzoic acid
CID 10242483
diethyl 2-[3-(trifluoromethoxy)phenyl]propanedioate;2-[3-(trifluoromethoxy)phenyl]propanedioic acid
CID 87554932
2-amino-2-[4-(2,2-difluoroethoxy)phenyl]acetic acid
CID 84794175
(2R,3R)-2-methyl-3-[3-(2-methylpropoxy)phenyl]pentanoic acid
CID 125468008
2-(3-methoxyphenyl)-3-phenoxypropanoic acid
CID 117243370
(2S)-2-[3-(difluoromethoxy)phenyl]-2-hydroxyacetic acid
CID 170914332
2-bromo-2-[3-(difluoromethoxy)phenyl]acetic acid
CID 129188057
2-[4-(2,2-difluoroethoxy)phenyl]-3-methylbutanoic acid
CID 57255635
N-[3-(2,2-difluoroethoxy)phenyl]formamide
CID 168653985
(2R)-2-amino-2-(3-ethoxyphenyl)acetic acid
CID 7046833

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,2-difluoroethoxy)phenyl]propanedioic acid?
The IUPAC name of 2-[3-(2,2-difluoroethoxy)phenyl]propanedioic acid (CID 151482458) is 2-[3-(2,2-difluoroethoxy)phenyl]propanedioic acid.
What is the SMILES notation for 2-[3-(2,2-difluoroethoxy)phenyl]propanedioic acid?
The canonical SMILES for 2-[3-(2,2-difluoroethoxy)phenyl]propanedioic acid is O=C(O)C(C(=O)O)c1cccc(OCC(F)F)c1.
What is the InChIKey of 2-[3-(2,2-difluoroethoxy)phenyl]propanedioic acid?
The InChIKey is PMTKMJISNWMQDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F2O5/c12-8(13)5-18-7-3-1-2-6(4-7)9(10(14)15)11(16)17/h1-4,8-9H,5H2,(H,14,15)(H,16,17).
What are the key properties of 2-[3-(2,2-difluoroethoxy)phenyl]propanedioic acid?
2-[3-(2,2-difluoroethoxy)phenyl]propanedioic acid has a molecular weight of 260.19 g/mol, XLogP of 1.58, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,2-difluoroethoxy)phenyl]propanedioic acid is sourced from PubChem (CID 151482458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).