tert-butyl 3-(2-bromo-5-fluorophenoxy)propanoate

C13H16BrFO3 — CID 116659251

IUPACtert-butyl 3-(2-bromo-5-fluorophenoxy)propanoate
SMILESCC(C)(C)OC(=O)CCOc1cc(F)ccc1Br
InChIInChI=1S/C13H16BrFO3/c1-13(2,3)18-12(16)6-7-17-11-8-9(15)4-5-10(11)14/h4-5,8H,6-7H2,1-3H3
InChIKeyOCDHDYWMFUOHRC-UHFFFAOYSA-N
MW319.17 g/mol
LogP3.70
Rot. Bonds4

About tert-butyl 3-(2-bromo-5-fluorophenoxy)propanoate

tert-butyl 3-(2-bromo-5-fluorophenoxy)propanoate (PubChem CID 116659251) has the molecular formula C13H16BrFO3 and a molecular weight of 319.17 g/mol. Its IUPAC name is tert-butyl 3-(2-bromo-5-fluorophenoxy)propanoate.

Molecular Properties

Compound Nametert-butyl 3-(2-bromo-5-fluorophenoxy)propanoate
PubChem CID116659251
Molecular FormulaC13H16BrFO3
Molecular Weight319.17 g/mol
Exact Mass318.03
IUPAC Nametert-butyl 3-(2-bromo-5-fluorophenoxy)propanoate
SMILESCC(C)(C)OC(=O)CCOc1cc(F)ccc1Br
InChIInChI=1S/C13H16BrFO3/c1-13(2,3)18-12(16)6-7-17-11-8-9(15)4-5-10(11)14/h4-5,8H,6-7H2,1-3H3
InChIKeyOCDHDYWMFUOHRC-UHFFFAOYSA-N
XLogP3.70
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.17
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 2-(2-bromo-5-fluorophenyl)acetate
CID 176515254
tert-butyl 3-(4-bromo-2-propan-2-ylphenoxy)propanoate
CID 116659255
4-(2-bromo-4-fluorophenoxy)butan-2-one
CID 60666649
1-bromo-4-fluoro-2-[(2-methylpropan-2-yl)oxy]benzene
CID 101467707
2-(2-bromo-5-fluorophenoxy)acetamide
CID 81494596
6-(2-bromo-5-fluorophenoxy)hexan-1-ol
CID 103867953
3-(2-bromo-5-fluorophenoxy)-2,2-dimethylpropanal
CID 165409834
tert-butyl 2-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]acetate
CID 118560205
tert-butyl 3-(4-chloro-3-fluorophenoxy)propanoate
CID 116659260
N-[2-(2-bromo-5-fluorophenoxy)ethyl]-N-methylethanesulfonamide
CID 167826342
tert-butyl 3-[4-(hydroxymethyl)-2-methoxyphenoxy]propanoate
CID 107742324
tert-butyl 4-bromo-3-ethoxybenzoate
CID 146034938

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-bromo-5-fluorophenoxy)propanoate?
The IUPAC name of tert-butyl 3-(2-bromo-5-fluorophenoxy)propanoate (CID 116659251) is tert-butyl 3-(2-bromo-5-fluorophenoxy)propanoate.
What is the SMILES notation for tert-butyl 3-(2-bromo-5-fluorophenoxy)propanoate?
The canonical SMILES for tert-butyl 3-(2-bromo-5-fluorophenoxy)propanoate is CC(C)(C)OC(=O)CCOc1cc(F)ccc1Br.
What is the InChIKey of tert-butyl 3-(2-bromo-5-fluorophenoxy)propanoate?
The InChIKey is OCDHDYWMFUOHRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFO3/c1-13(2,3)18-12(16)6-7-17-11-8-9(15)4-5-10(11)14/h4-5,8H,6-7H2,1-3H3.
What are the key properties of tert-butyl 3-(2-bromo-5-fluorophenoxy)propanoate?
tert-butyl 3-(2-bromo-5-fluorophenoxy)propanoate has a molecular weight of 319.17 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-bromo-5-fluorophenoxy)propanoate is sourced from PubChem (CID 116659251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).