methyl 2,3-dihydroxy-3-(2,3,6-trifluorophenyl)propanoate

C10H9F3O4 — CID 171863882

IUPACmethyl 2,3-dihydroxy-3-(2,3,6-trifluorophenyl)propanoate
SMILESCOC(=O)C(O)C(O)c1c(F)ccc(F)c1F
InChIInChI=1S/C10H9F3O4/c1-17-10(16)9(15)8(14)6-4(11)2-3-5(12)7(6)13/h2-3,8-9,14-15H,1H3
InChIKeyGYEQTLYRNJOWTP-UHFFFAOYSA-N
MW250.17 g/mol
LogP0.67
Rot. Bonds3

About methyl 2,3-dihydroxy-3-(2,3,6-trifluorophenyl)propanoate

methyl 2,3-dihydroxy-3-(2,3,6-trifluorophenyl)propanoate (PubChem CID 171863882) has the molecular formula C10H9F3O4 and a molecular weight of 250.17 g/mol. Its IUPAC name is methyl 2,3-dihydroxy-3-(2,3,6-trifluorophenyl)propanoate.

Molecular Properties

Compound Namemethyl 2,3-dihydroxy-3-(2,3,6-trifluorophenyl)propanoate
PubChem CID171863882
Molecular FormulaC10H9F3O4
Molecular Weight250.17 g/mol
Exact Mass250.05
IUPAC Namemethyl 2,3-dihydroxy-3-(2,3,6-trifluorophenyl)propanoate
SMILESCOC(=O)C(O)C(O)c1c(F)ccc(F)c1F
InChIInChI=1S/C10H9F3O4/c1-17-10(16)9(15)8(14)6-4(11)2-3-5(12)7(6)13/h2-3,8-9,14-15H,1H3
InChIKeyGYEQTLYRNJOWTP-UHFFFAOYSA-N
XLogP0.67
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.17
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-hydroxy-2-(2,3,6-trifluorophenyl)acetate
CID 117313680
2,3-dihydroxy-3-(2,3,6-trifluorophenyl)propanamide
CID 171867982
methyl 2,3-dihydroxy-3-(2,3,4,5,6-pentafluorophenyl)propanoate
CID 72796767
methyl 3-(2,3-difluorophenyl)-2,3-dihydroxypropanoate
CID 171863644
methyl 2-(2,3-difluoro-6-hydroxyphenyl)-2-hydroxyacetate
CID 117310490
methyl 3-(3,4-difluorophenyl)-2,3-dihydroxypropanoate
CID 171863651
methyl 3-(3-chloro-2,4-difluorophenyl)-2,3-dihydroxypropanoate
CID 171863884
ethyl 3-(3-amino-2,6-difluorophenyl)-2,3-dihydroxypropanoate
CID 171866170
methyl 3-(4-fluorophenyl)-2,3-dihydroxypropanoate
CID 15056442
methyl 3-(2-fluoro-4,5-dimethoxyphenyl)-2,3-dihydroxypropanoate
CID 171865301
methyl (3S)-3-amino-3-(2,3,6-trifluorophenyl)propanoate
CID 171241363
methyl 3-(3-fluoro-2-methylphenyl)-2,3-dihydroxypropanoate
CID 171863620

Frequently Asked Questions

What is the IUPAC name of methyl 2,3-dihydroxy-3-(2,3,6-trifluorophenyl)propanoate?
The IUPAC name of methyl 2,3-dihydroxy-3-(2,3,6-trifluorophenyl)propanoate (CID 171863882) is methyl 2,3-dihydroxy-3-(2,3,6-trifluorophenyl)propanoate.
What is the SMILES notation for methyl 2,3-dihydroxy-3-(2,3,6-trifluorophenyl)propanoate?
The canonical SMILES for methyl 2,3-dihydroxy-3-(2,3,6-trifluorophenyl)propanoate is COC(=O)C(O)C(O)c1c(F)ccc(F)c1F.
What is the InChIKey of methyl 2,3-dihydroxy-3-(2,3,6-trifluorophenyl)propanoate?
The InChIKey is GYEQTLYRNJOWTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3O4/c1-17-10(16)9(15)8(14)6-4(11)2-3-5(12)7(6)13/h2-3,8-9,14-15H,1H3.
What are the key properties of methyl 2,3-dihydroxy-3-(2,3,6-trifluorophenyl)propanoate?
methyl 2,3-dihydroxy-3-(2,3,6-trifluorophenyl)propanoate has a molecular weight of 250.17 g/mol, XLogP of 0.67, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3-dihydroxy-3-(2,3,6-trifluorophenyl)propanoate is sourced from PubChem (CID 171863882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).