2-[(3-bromo-2,6-difluorophenyl)methyl]-3-ethoxy-2-methyl-3-oxopropanoic acid

C13H13BrF2O4 — CID 106273990

IUPAC2-[(3-bromo-2,6-difluorophenyl)methyl]-3-ethoxy-2-methyl-3-oxopropanoic acid
SMILESCCOC(=O)C(C)(Cc1c(F)ccc(Br)c1F)C(=O)O
InChIInChI=1S/C13H13BrF2O4/c1-3-20-12(19)13(2,11(17)18)6-7-9(15)5-4-8(14)10(7)16/h4-5H,3,6H2,1-2H3,(H,17,18)
InChIKeyIIDZIFRLNXJBTC-UHFFFAOYSA-N
MW351.14 g/mol
LogP2.92
Rot. Bonds5

About 2-[(3-bromo-2,6-difluorophenyl)methyl]-3-ethoxy-2-methyl-3-oxopropanoic acid

2-[(3-bromo-2,6-difluorophenyl)methyl]-3-ethoxy-2-methyl-3-oxopropanoic acid (PubChem CID 106273990) has the molecular formula C13H13BrF2O4 and a molecular weight of 351.14 g/mol. Its IUPAC name is 2-[(3-bromo-2,6-difluorophenyl)methyl]-3-ethoxy-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name2-[(3-bromo-2,6-difluorophenyl)methyl]-3-ethoxy-2-methyl-3-oxopropanoic acid
PubChem CID106273990
Molecular FormulaC13H13BrF2O4
Molecular Weight351.14 g/mol
Exact Mass350.00
IUPAC Name2-[(3-bromo-2,6-difluorophenyl)methyl]-3-ethoxy-2-methyl-3-oxopropanoic acid
SMILESCCOC(=O)C(C)(Cc1c(F)ccc(Br)c1F)C(=O)O
InChIInChI=1S/C13H13BrF2O4/c1-3-20-12(19)13(2,11(17)18)6-7-9(15)5-4-8(14)10(7)16/h4-5H,3,6H2,1-2H3,(H,17,18)
InChIKeyIIDZIFRLNXJBTC-UHFFFAOYSA-N
XLogP2.92
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.14
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

3-(3-Bromo-2-fluorophenyl)propanoic acid
CID 58614096
3-(3-Bromo-4-fluorophenyl)-2-methylpropanoic acid
CID 61129881
3-(3-Bromophenyl)-3-methylbutanoic acid
CID 12441779
3-(5-Bromo-2-fluorophenyl)propanoic acid
CID 43523011
2-(5-Bromo-2-fluorophenyl)-2-methylpropanoicacid
CID 79020380
2-(3-Bromo-2-fluorophenyl)-2-methylpropanoic acid
CID 83402921
2-((3-Bromo-5-fluorophenyl)methyl)-3-methoxy-3-oxopropanoic acid
CID 103973437
3-(4-Bromo-3-fluorophenyl)-2,2-dimethylpropanoic acid
CID 117439529
ethyl (3S)-3-(3-bromo-4-fluorophenyl)-3-hydroxybutanoate
CID 94893895
Diethyl 2-[(4-bromophenyl)methyl]-2-(fluoromethyl)propanedioate
CID 164680503
Diethyl (3-bromobenzyl)malonate
CID 11056569
Diethyl (3-bromophenyl)malonate
CID 12797953

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-2,6-difluorophenyl)methyl]-3-ethoxy-2-methyl-3-oxopropanoic acid?
The IUPAC name of 2-[(3-bromo-2,6-difluorophenyl)methyl]-3-ethoxy-2-methyl-3-oxopropanoic acid (CID 106273990) is 2-[(3-bromo-2,6-difluorophenyl)methyl]-3-ethoxy-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 2-[(3-bromo-2,6-difluorophenyl)methyl]-3-ethoxy-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 2-[(3-bromo-2,6-difluorophenyl)methyl]-3-ethoxy-2-methyl-3-oxopropanoic acid is CCOC(=O)C(C)(Cc1c(F)ccc(Br)c1F)C(=O)O.
What is the InChIKey of 2-[(3-bromo-2,6-difluorophenyl)methyl]-3-ethoxy-2-methyl-3-oxopropanoic acid?
The InChIKey is IIDZIFRLNXJBTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrF2O4/c1-3-20-12(19)13(2,11(17)18)6-7-9(15)5-4-8(14)10(7)16/h4-5H,3,6H2,1-2H3,(H,17,18).
What are the key properties of 2-[(3-bromo-2,6-difluorophenyl)methyl]-3-ethoxy-2-methyl-3-oxopropanoic acid?
2-[(3-bromo-2,6-difluorophenyl)methyl]-3-ethoxy-2-methyl-3-oxopropanoic acid has a molecular weight of 351.14 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-2,6-difluorophenyl)methyl]-3-ethoxy-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 106273990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).