2-(3-bromophenyl)-2-ethoxycarbonyl-4,4-difluorobutanoic acid

C13H13BrF2O4 — CID 103975040

IUPAC2-(3-bromophenyl)-2-ethoxycarbonyl-4,4-difluorobutanoic acid
SMILESCCOC(=O)C(CC(F)F)(C(=O)O)c1cccc(Br)c1
InChIInChI=1S/C13H13BrF2O4/c1-2-20-12(19)13(11(17)18,7-10(15)16)8-4-3-5-9(14)6-8/h3-6,10H,2,7H2,1H3,(H,17,18)
InChIKeyQOIJLALAZCDUEQ-UHFFFAOYSA-N
MW351.14 g/mol
LogP2.99
Rot. Bonds6

About 2-(3-bromophenyl)-2-ethoxycarbonyl-4,4-difluorobutanoic acid

2-(3-bromophenyl)-2-ethoxycarbonyl-4,4-difluorobutanoic acid (PubChem CID 103975040) has the molecular formula C13H13BrF2O4 and a molecular weight of 351.14 g/mol. Its IUPAC name is 2-(3-bromophenyl)-2-ethoxycarbonyl-4,4-difluorobutanoic acid.

Molecular Properties

Compound Name2-(3-bromophenyl)-2-ethoxycarbonyl-4,4-difluorobutanoic acid
PubChem CID103975040
Molecular FormulaC13H13BrF2O4
Molecular Weight351.14 g/mol
Exact Mass350.00
IUPAC Name2-(3-bromophenyl)-2-ethoxycarbonyl-4,4-difluorobutanoic acid
SMILESCCOC(=O)C(CC(F)F)(C(=O)O)c1cccc(Br)c1
InChIInChI=1S/C13H13BrF2O4/c1-2-20-12(19)13(11(17)18,7-10(15)16)8-4-3-5-9(14)6-8/h3-6,10H,2,7H2,1H3,(H,17,18)
InChIKeyQOIJLALAZCDUEQ-UHFFFAOYSA-N
XLogP2.99
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.14
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-bromophenyl)-3-ethoxy-2-(methoxymethyl)-3-oxopropanoic acid
CID 113361923
2-(3-bromophenyl)-2-ethoxycarbonylhex-5-enoic acid
CID 103975043
(E)-2-(3-bromophenyl)-5-chloro-2-ethoxycarbonyl-4-methylpent-4-enoic acid
CID 106440924
2-ethoxycarbonyl-4,5-dihydroxy-2-(3-methylphenyl)pentanoic acid
CID 103974849
2-ethoxycarbonyl-4-hydroxy-2-phenylpentanoic acid
CID 113360489
2-(3-chlorophenyl)-2-ethoxycarbonyl-4,4,4-trifluorobutanoic acid
CID 103974959
2-ethoxycarbonyl-2-(3-methylphenyl)hexanoic acid
CID 103974851
diethyl 2-ethyl-2-(3-fluorophenyl)propanedioate
CID 103973181
2-ethoxycarbonyl-2-(4-fluorophenyl)-4-methylpentanoic acid
CID 103974807
ethyl 3-(3-bromophenyl)-3-(diethylamino)butanoate
CID 64539273
2-(4-bromophenyl)-2-ethoxycarbonyl-4-hydroxybutanoic acid
CID 103975020
(E)-5-chloro-2-ethoxycarbonyl-2-(3-fluorophenyl)pent-4-enoic acid
CID 107902577

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-2-ethoxycarbonyl-4,4-difluorobutanoic acid?
The IUPAC name of 2-(3-bromophenyl)-2-ethoxycarbonyl-4,4-difluorobutanoic acid (CID 103975040) is 2-(3-bromophenyl)-2-ethoxycarbonyl-4,4-difluorobutanoic acid.
What is the SMILES notation for 2-(3-bromophenyl)-2-ethoxycarbonyl-4,4-difluorobutanoic acid?
The canonical SMILES for 2-(3-bromophenyl)-2-ethoxycarbonyl-4,4-difluorobutanoic acid is CCOC(=O)C(CC(F)F)(C(=O)O)c1cccc(Br)c1.
What is the InChIKey of 2-(3-bromophenyl)-2-ethoxycarbonyl-4,4-difluorobutanoic acid?
The InChIKey is QOIJLALAZCDUEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrF2O4/c1-2-20-12(19)13(11(17)18,7-10(15)16)8-4-3-5-9(14)6-8/h3-6,10H,2,7H2,1H3,(H,17,18).
What are the key properties of 2-(3-bromophenyl)-2-ethoxycarbonyl-4,4-difluorobutanoic acid?
2-(3-bromophenyl)-2-ethoxycarbonyl-4,4-difluorobutanoic acid has a molecular weight of 351.14 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-2-ethoxycarbonyl-4,4-difluorobutanoic acid is sourced from PubChem (CID 103975040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).