ethyl 3-(2-bromo-4-fluorophenyl)-3-hydroxy-2,2-dimethylpropanoate

C13H16BrFO3 — CID 114060842

IUPACethyl 3-(2-bromo-4-fluorophenyl)-3-hydroxy-2,2-dimethylpropanoate
SMILESCCOC(=O)C(C)(C)C(O)c1ccc(F)cc1Br
InChIInChI=1S/C13H16BrFO3/c1-4-18-12(17)13(2,3)11(16)9-6-5-8(15)7-10(9)14/h5-7,11,16H,4H2,1-3H3
InChIKeyYCEOKMHLDZUUPO-UHFFFAOYSA-N
MW319.17 g/mol
LogP3.21
Rot. Bonds4

About ethyl 3-(2-bromo-4-fluorophenyl)-3-hydroxy-2,2-dimethylpropanoate

ethyl 3-(2-bromo-4-fluorophenyl)-3-hydroxy-2,2-dimethylpropanoate (PubChem CID 114060842) has the molecular formula C13H16BrFO3 and a molecular weight of 319.17 g/mol. Its IUPAC name is ethyl 3-(2-bromo-4-fluorophenyl)-3-hydroxy-2,2-dimethylpropanoate.

Molecular Properties

Compound Nameethyl 3-(2-bromo-4-fluorophenyl)-3-hydroxy-2,2-dimethylpropanoate
PubChem CID114060842
Molecular FormulaC13H16BrFO3
Molecular Weight319.17 g/mol
Exact Mass318.03
IUPAC Nameethyl 3-(2-bromo-4-fluorophenyl)-3-hydroxy-2,2-dimethylpropanoate
SMILESCCOC(=O)C(C)(C)C(O)c1ccc(F)cc1Br
InChIInChI=1S/C13H16BrFO3/c1-4-18-12(17)13(2,3)11(16)9-6-5-8(15)7-10(9)14/h5-7,11,16H,4H2,1-3H3
InChIKeyYCEOKMHLDZUUPO-UHFFFAOYSA-N
XLogP3.21
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.17
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-(4-bromo-2-fluorophenyl)-3-hydroxy-2,2-dimethylpropanoate
CID 62399012
ethyl 3-(2-bromophenyl)-3-hydroxy-2,2-dimethylpropanoate
CID 62397796
ethyl (3S)-3-amino-3-(2-bromo-4-fluorophenyl)-2,2-difluoropropanoate
CID 171246734
ethyl 3-(3-fluorophenyl)-3-hydroxy-2,2-dimethylpropanoate
CID 62397600
ethyl (3S)-3-amino-3-(2-bromo-4-fluorophenyl)propanoate;hydrochloride
CID 171220782
ethyl 2-[(2-bromo-4-fluorophenyl)-hydroxymethyl]pentanoate
CID 114060845
ethyl 3-(2-ethoxyphenyl)-3-hydroxy-2,2-dimethylpropanoate
CID 62396996
ethyl (3R)-3-(2-bromo-4-fluorophenyl)-3-(chloroamino)propanoate
CID 88937096
ethyl 3-[1-(2-bromo-4-fluorophenyl)ethylamino]propanoate
CID 114068380
ethyl 3-(2-bromo-5-fluorophenyl)-2,2-difluoro-3-oxopropanoate
CID 107923908
ethyl 3-hydroxy-2,2-dimethyl-3-(3-methylphenyl)propanoate
CID 55071318
tert-butyl 2-[1-(2-bromo-4-fluorophenyl)ethylamino]acetate
CID 103917117

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-bromo-4-fluorophenyl)-3-hydroxy-2,2-dimethylpropanoate?
The IUPAC name of ethyl 3-(2-bromo-4-fluorophenyl)-3-hydroxy-2,2-dimethylpropanoate (CID 114060842) is ethyl 3-(2-bromo-4-fluorophenyl)-3-hydroxy-2,2-dimethylpropanoate.
What is the SMILES notation for ethyl 3-(2-bromo-4-fluorophenyl)-3-hydroxy-2,2-dimethylpropanoate?
The canonical SMILES for ethyl 3-(2-bromo-4-fluorophenyl)-3-hydroxy-2,2-dimethylpropanoate is CCOC(=O)C(C)(C)C(O)c1ccc(F)cc1Br.
What is the InChIKey of ethyl 3-(2-bromo-4-fluorophenyl)-3-hydroxy-2,2-dimethylpropanoate?
The InChIKey is YCEOKMHLDZUUPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFO3/c1-4-18-12(17)13(2,3)11(16)9-6-5-8(15)7-10(9)14/h5-7,11,16H,4H2,1-3H3.
What are the key properties of ethyl 3-(2-bromo-4-fluorophenyl)-3-hydroxy-2,2-dimethylpropanoate?
ethyl 3-(2-bromo-4-fluorophenyl)-3-hydroxy-2,2-dimethylpropanoate has a molecular weight of 319.17 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-bromo-4-fluorophenyl)-3-hydroxy-2,2-dimethylpropanoate is sourced from PubChem (CID 114060842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).