methyl 3-(4-bromo-3,5-difluorophenyl)-2,3-dihydroxypropanoate

C10H9BrF2O4 — CID 171865169

IUPACmethyl 3-(4-bromo-3,5-difluorophenyl)-2,3-dihydroxypropanoate
SMILESCOC(=O)C(O)C(O)c1cc(F)c(Br)c(F)c1
InChIInChI=1S/C10H9BrF2O4/c1-17-10(16)9(15)8(14)4-2-5(12)7(11)6(13)3-4/h2-3,8-9,14-15H,1H3
InChIKeyPJXGARXOOSCJCQ-UHFFFAOYSA-N
MW311.08 g/mol
LogP1.29
Rot. Bonds3

About methyl 3-(4-bromo-3,5-difluorophenyl)-2,3-dihydroxypropanoate

methyl 3-(4-bromo-3,5-difluorophenyl)-2,3-dihydroxypropanoate (PubChem CID 171865169) has the molecular formula C10H9BrF2O4 and a molecular weight of 311.08 g/mol. Its IUPAC name is methyl 3-(4-bromo-3,5-difluorophenyl)-2,3-dihydroxypropanoate.

Molecular Properties

Compound Namemethyl 3-(4-bromo-3,5-difluorophenyl)-2,3-dihydroxypropanoate
PubChem CID171865169
Molecular FormulaC10H9BrF2O4
Molecular Weight311.08 g/mol
Exact Mass309.97
IUPAC Namemethyl 3-(4-bromo-3,5-difluorophenyl)-2,3-dihydroxypropanoate
SMILESCOC(=O)C(O)C(O)c1cc(F)c(Br)c(F)c1
InChIInChI=1S/C10H9BrF2O4/c1-17-10(16)9(15)8(14)4-2-5(12)7(11)6(13)3-4/h2-3,8-9,14-15H,1H3
InChIKeyPJXGARXOOSCJCQ-UHFFFAOYSA-N
XLogP1.29
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.08
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(3,4-difluorophenyl)-2,3-dihydroxypropanoate
CID 171863651
methyl 3-(3,4-dichloro-5-fluorophenyl)-2,3-dihydroxypropanoate
CID 171863889
methyl 3-(2,6-difluoro-4-pyridinyl)-2,3-dihydroxypropanoate
CID 171865158
methyl 3-(4-fluorophenyl)-2,3-dihydroxypropanoate
CID 15056442
methyl 3-(3,5-dimethoxyphenyl)-2,3-dihydroxypropanoate
CID 171864351
methyl 3-(4-chloro-3,5-dimethylphenyl)-2,3-dihydroxypropanoate
CID 171863894
methyl 3-(4-amino-3,5-dichlorophenyl)-2,3-dihydroxypropanoate
CID 171864144
methyl 3-(3-cyano-4-fluorophenyl)-2,3-dihydroxypropanoate
CID 171864069
methyl 2,3-dihydroxy-3-[3-methyl-5-(trifluoromethyl)phenyl]propanoate
CID 171864563
ethyl 3-(3,4-difluoro-5-hydroxyphenyl)-2,3-dihydroxypropanoate
CID 171866057
methyl 3-(2-fluoro-4,5-dimethoxyphenyl)-2,3-dihydroxypropanoate
CID 171865301
methyl (2R,3S)-3-amino-3-(3,4-difluorophenyl)-2-hydroxypropanoate
CID 57167178

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-bromo-3,5-difluorophenyl)-2,3-dihydroxypropanoate?
The IUPAC name of methyl 3-(4-bromo-3,5-difluorophenyl)-2,3-dihydroxypropanoate (CID 171865169) is methyl 3-(4-bromo-3,5-difluorophenyl)-2,3-dihydroxypropanoate.
What is the SMILES notation for methyl 3-(4-bromo-3,5-difluorophenyl)-2,3-dihydroxypropanoate?
The canonical SMILES for methyl 3-(4-bromo-3,5-difluorophenyl)-2,3-dihydroxypropanoate is COC(=O)C(O)C(O)c1cc(F)c(Br)c(F)c1.
What is the InChIKey of methyl 3-(4-bromo-3,5-difluorophenyl)-2,3-dihydroxypropanoate?
The InChIKey is PJXGARXOOSCJCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrF2O4/c1-17-10(16)9(15)8(14)4-2-5(12)7(11)6(13)3-4/h2-3,8-9,14-15H,1H3.
What are the key properties of methyl 3-(4-bromo-3,5-difluorophenyl)-2,3-dihydroxypropanoate?
methyl 3-(4-bromo-3,5-difluorophenyl)-2,3-dihydroxypropanoate has a molecular weight of 311.08 g/mol, XLogP of 1.29, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-bromo-3,5-difluorophenyl)-2,3-dihydroxypropanoate is sourced from PubChem (CID 171865169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).