methyl 3-(5-bromo-2-fluorophenoxy)-2-hydroxy-2-methylpropanoate

C11H12BrFO4 — CID 114671564

IUPACmethyl 3-(5-bromo-2-fluorophenoxy)-2-hydroxy-2-methylpropanoate
SMILESCOC(=O)C(C)(O)COc1cc(Br)ccc1F
InChIInChI=1S/C11H12BrFO4/c1-11(15,10(14)16-2)6-17-9-5-7(12)3-4-8(9)13/h3-5,15H,6H2,1-2H3
InChIKeyPCOWLXOMXLWUDD-UHFFFAOYSA-N
MW307.12 g/mol
LogP1.89
Rot. Bonds4

About methyl 3-(5-bromo-2-fluorophenoxy)-2-hydroxy-2-methylpropanoate

methyl 3-(5-bromo-2-fluorophenoxy)-2-hydroxy-2-methylpropanoate (PubChem CID 114671564) has the molecular formula C11H12BrFO4 and a molecular weight of 307.12 g/mol. Its IUPAC name is methyl 3-(5-bromo-2-fluorophenoxy)-2-hydroxy-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-(5-bromo-2-fluorophenoxy)-2-hydroxy-2-methylpropanoate
PubChem CID114671564
Molecular FormulaC11H12BrFO4
Molecular Weight307.12 g/mol
Exact Mass305.99
IUPAC Namemethyl 3-(5-bromo-2-fluorophenoxy)-2-hydroxy-2-methylpropanoate
SMILESCOC(=O)C(C)(O)COc1cc(Br)ccc1F
InChIInChI=1S/C11H12BrFO4/c1-11(15,10(14)16-2)6-17-9-5-7(12)3-4-8(9)13/h3-5,15H,6H2,1-2H3
InChIKeyPCOWLXOMXLWUDD-UHFFFAOYSA-N
XLogP1.89
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.12
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5-bromo-2-fluorophenoxy)-2-methylpropan-2-ol
CID 99716802
methyl 3-(2,5-dibromo-4-methoxyphenoxy)-2-hydroxy-2-methylpropanoate
CID 79415233
methyl 3-[(5-bromo-2-fluorophenyl)methylamino]-2-hydroxy-2-methylpropanoate
CID 104644127
tert-butyl N-[2-(5-bromo-2-fluorophenoxy)ethyl]carbamate
CID 138986153
methyl 3-(4-bromo-2,5-dichlorophenoxy)-2-hydroxy-2-methylpropanoate
CID 107654935
methyl 2-bromo-3-(5-bromo-2-fluorophenoxy)propanoate
CID 114671584
2-(5-bromo-2-fluorophenoxy)-1-(4-methylphenyl)ethanone
CID 114674097
methyl 3-[4-bromo-2-(trifluoromethoxy)anilino]-2-hydroxy-2-methylpropanoate
CID 103193251
3-(5-bromo-2-methylphenoxy)-2-hydroxy-2-methylpropanoic acid
CID 107283122
4-bromo-2-(3,3-dimethylbutoxy)-1-fluorobenzene
CID 114672544
2-(5-bromo-2-fluorophenoxy)-N-(2-hydroxyethyl)acetamide
CID 114675145
methyl 3-[4-bromo-2-(hydroxymethyl)phenoxy]-2,2-dimethylpropanoate
CID 79624738

Frequently Asked Questions

What is the IUPAC name of methyl 3-(5-bromo-2-fluorophenoxy)-2-hydroxy-2-methylpropanoate?
The IUPAC name of methyl 3-(5-bromo-2-fluorophenoxy)-2-hydroxy-2-methylpropanoate (CID 114671564) is methyl 3-(5-bromo-2-fluorophenoxy)-2-hydroxy-2-methylpropanoate.
What is the SMILES notation for methyl 3-(5-bromo-2-fluorophenoxy)-2-hydroxy-2-methylpropanoate?
The canonical SMILES for methyl 3-(5-bromo-2-fluorophenoxy)-2-hydroxy-2-methylpropanoate is COC(=O)C(C)(O)COc1cc(Br)ccc1F.
What is the InChIKey of methyl 3-(5-bromo-2-fluorophenoxy)-2-hydroxy-2-methylpropanoate?
The InChIKey is PCOWLXOMXLWUDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrFO4/c1-11(15,10(14)16-2)6-17-9-5-7(12)3-4-8(9)13/h3-5,15H,6H2,1-2H3.
What are the key properties of methyl 3-(5-bromo-2-fluorophenoxy)-2-hydroxy-2-methylpropanoate?
methyl 3-(5-bromo-2-fluorophenoxy)-2-hydroxy-2-methylpropanoate has a molecular weight of 307.12 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(5-bromo-2-fluorophenoxy)-2-hydroxy-2-methylpropanoate is sourced from PubChem (CID 114671564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).