ethyl 3-(5-bromo-2-fluorophenyl)-3-hydroxy-2,2-dimethylbutanoate

C14H18BrFO3 — CID 82973567

IUPACethyl 3-(5-bromo-2-fluorophenyl)-3-hydroxy-2,2-dimethylbutanoate
SMILESCCOC(=O)C(C)(C)C(C)(O)c1cc(Br)ccc1F
InChIInChI=1S/C14H18BrFO3/c1-5-19-12(17)13(2,3)14(4,18)10-8-9(15)6-7-11(10)16/h6-8,18H,5H2,1-4H3
InChIKeyLYGQHIBGGIKCFP-UHFFFAOYSA-N
MW333.20 g/mol
LogP3.38
Rot. Bonds4

About ethyl 3-(5-bromo-2-fluorophenyl)-3-hydroxy-2,2-dimethylbutanoate

ethyl 3-(5-bromo-2-fluorophenyl)-3-hydroxy-2,2-dimethylbutanoate (PubChem CID 82973567) has the molecular formula C14H18BrFO3 and a molecular weight of 333.20 g/mol. Its IUPAC name is ethyl 3-(5-bromo-2-fluorophenyl)-3-hydroxy-2,2-dimethylbutanoate.

Molecular Properties

Compound Nameethyl 3-(5-bromo-2-fluorophenyl)-3-hydroxy-2,2-dimethylbutanoate
PubChem CID82973567
Molecular FormulaC14H18BrFO3
Molecular Weight333.20 g/mol
Exact Mass332.04
IUPAC Nameethyl 3-(5-bromo-2-fluorophenyl)-3-hydroxy-2,2-dimethylbutanoate
SMILESCCOC(=O)C(C)(C)C(C)(O)c1cc(Br)ccc1F
InChIInChI=1S/C14H18BrFO3/c1-5-19-12(17)13(2,3)14(4,18)10-8-9(15)6-7-11(10)16/h6-8,18H,5H2,1-4H3
InChIKeyLYGQHIBGGIKCFP-UHFFFAOYSA-N
XLogP3.38
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.20
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (2R)-2-(5-bromo-2-fluorophenyl)-3-(tert-butyldiazenyl)-2-hydroxypropanoate
CID 66552763
ethyl 2-(4-bromo-2-fluorophenyl)-2-methylbutanoate
CID 117047713
ethyl 3-(2-bromophenyl)-3-hydroxy-2,2-dimethylbutanoate
CID 62396991
ethyl 3-(4-bromo-2-fluorophenyl)-3-hydroxy-2,2-dimethylpropanoate
CID 62399012
ethyl 2-(5-bromo-2-fluorophenoxy)-2,2-difluoroacetate
CID 114671586
ethyl 3-(2-ethoxyphenyl)-3-hydroxy-2,2-dimethylbutanoate
CID 62399004
(1R)-1-amino-1-(5-bromo-2-fluorophenyl)propan-1-ol
CID 172687592
ethyl (5S)-5-(5-bromo-2-fluorophenyl)-5-[[(R)-tert-butylsulfinyl]amino]-3-oxohexanoate
CID 130377125
ethyl 5-bromo-2-fluorobenzoate
CID 21113016
ethyl 3-(4-bromophenyl)-2,2-difluoro-3-hydroxybutanoate
CID 62397381
ethyl 4-(4-bromo-2-fluorophenyl)-2-methyl-2-methylsulfonylbutanoate
CID 66577925
ethyl 2-[5-bromo-2-(dimethylamino)phenyl]-2,2-difluoroacetate
CID 102258948

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(5-bromo-2-fluorophenyl)-3-hydroxy-2,2-dimethylbutanoate?
The IUPAC name of ethyl 3-(5-bromo-2-fluorophenyl)-3-hydroxy-2,2-dimethylbutanoate (CID 82973567) is ethyl 3-(5-bromo-2-fluorophenyl)-3-hydroxy-2,2-dimethylbutanoate.
What is the SMILES notation for ethyl 3-(5-bromo-2-fluorophenyl)-3-hydroxy-2,2-dimethylbutanoate?
The canonical SMILES for ethyl 3-(5-bromo-2-fluorophenyl)-3-hydroxy-2,2-dimethylbutanoate is CCOC(=O)C(C)(C)C(C)(O)c1cc(Br)ccc1F.
What is the InChIKey of ethyl 3-(5-bromo-2-fluorophenyl)-3-hydroxy-2,2-dimethylbutanoate?
The InChIKey is LYGQHIBGGIKCFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrFO3/c1-5-19-12(17)13(2,3)14(4,18)10-8-9(15)6-7-11(10)16/h6-8,18H,5H2,1-4H3.
What are the key properties of ethyl 3-(5-bromo-2-fluorophenyl)-3-hydroxy-2,2-dimethylbutanoate?
ethyl 3-(5-bromo-2-fluorophenyl)-3-hydroxy-2,2-dimethylbutanoate has a molecular weight of 333.20 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(5-bromo-2-fluorophenyl)-3-hydroxy-2,2-dimethylbutanoate is sourced from PubChem (CID 82973567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).