ethyl 3-(4-bromophenyl)-2,2-difluoro-3-hydroxybutanoate

C12H13BrF2O3 — CID 62397381

IUPACethyl 3-(4-bromophenyl)-2,2-difluoro-3-hydroxybutanoate
SMILESCCOC(=O)C(F)(F)C(C)(O)c1ccc(Br)cc1
InChIInChI=1S/C12H13BrF2O3/c1-3-18-10(16)12(14,15)11(2,17)8-4-6-9(13)7-5-8/h4-7,17H,3H2,1-2H3
InChIKeyYFUCOLKZPNWGMB-UHFFFAOYSA-N
MW323.13 g/mol
LogP2.86
Rot. Bonds4

About ethyl 3-(4-bromophenyl)-2,2-difluoro-3-hydroxybutanoate

ethyl 3-(4-bromophenyl)-2,2-difluoro-3-hydroxybutanoate (PubChem CID 62397381) has the molecular formula C12H13BrF2O3 and a molecular weight of 323.13 g/mol. Its IUPAC name is ethyl 3-(4-bromophenyl)-2,2-difluoro-3-hydroxybutanoate.

Molecular Properties

Compound Nameethyl 3-(4-bromophenyl)-2,2-difluoro-3-hydroxybutanoate
PubChem CID62397381
Molecular FormulaC12H13BrF2O3
Molecular Weight323.13 g/mol
Exact Mass322.00
IUPAC Nameethyl 3-(4-bromophenyl)-2,2-difluoro-3-hydroxybutanoate
SMILESCCOC(=O)C(F)(F)C(C)(O)c1ccc(Br)cc1
InChIInChI=1S/C12H13BrF2O3/c1-3-18-10(16)12(14,15)11(2,17)8-4-6-9(13)7-5-8/h4-7,17H,3H2,1-2H3
InChIKeyYFUCOLKZPNWGMB-UHFFFAOYSA-N
XLogP2.86
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.13
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2,2-difluoro-3-hydroxy-3-(4-methoxyphenyl)butanoate
CID 10945637
ethyl 2,2-difluoro-3-hydroxy-3-pyridin-4-ylbutanoate
CID 62397575
ethane;ethyl 2-(4-bromophenyl)-2-methylpropanoate
CID 144556613
ethyl (2R)-2-amino-2-(4-bromophenyl)propanoate
CID 10730860
ethyl 3-(4-bromophenyl)-3-fluorobutanoate
CID 146012954
ethyl 2,2-difluoro-3-hydroxy-3-(3-methylphenyl)butanoate
CID 55071366
ethyl 2-(4-bromophenyl)-2-hydroxybutanoate
CID 62215036
ethyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-difluoro-3-hydroxybutanoate
CID 62396774
diethyl 2-(4-bromophenyl)-2-(hydroxymethyl)propanedioate
CID 170992989
ethyl 3-[4-(4-bromophenyl)phenyl]-3-hydroxybutanoate
CID 22718779
ethyl 3-(4-bromophenyl)-2-chloro-2-fluoro-3-oxopropanoate
CID 102053892
ethyl 3-(4-bromophenyl)-3-hydroxy-2-propan-2-ylbutanoate
CID 62396402

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-bromophenyl)-2,2-difluoro-3-hydroxybutanoate?
The IUPAC name of ethyl 3-(4-bromophenyl)-2,2-difluoro-3-hydroxybutanoate (CID 62397381) is ethyl 3-(4-bromophenyl)-2,2-difluoro-3-hydroxybutanoate.
What is the SMILES notation for ethyl 3-(4-bromophenyl)-2,2-difluoro-3-hydroxybutanoate?
The canonical SMILES for ethyl 3-(4-bromophenyl)-2,2-difluoro-3-hydroxybutanoate is CCOC(=O)C(F)(F)C(C)(O)c1ccc(Br)cc1.
What is the InChIKey of ethyl 3-(4-bromophenyl)-2,2-difluoro-3-hydroxybutanoate?
The InChIKey is YFUCOLKZPNWGMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF2O3/c1-3-18-10(16)12(14,15)11(2,17)8-4-6-9(13)7-5-8/h4-7,17H,3H2,1-2H3.
What are the key properties of ethyl 3-(4-bromophenyl)-2,2-difluoro-3-hydroxybutanoate?
ethyl 3-(4-bromophenyl)-2,2-difluoro-3-hydroxybutanoate has a molecular weight of 323.13 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-bromophenyl)-2,2-difluoro-3-hydroxybutanoate is sourced from PubChem (CID 62397381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).