tert-butyl 2-(3-bromo-5-fluoro-2-methoxyphenyl)acetate

C13H16BrFO3 — CID 155390184

IUPACtert-butyl 2-(3-bromo-5-fluoro-2-methoxyphenyl)acetate
SMILESCOc1c(Br)cc(F)cc1CC(=O)OC(C)(C)C
InChIInChI=1S/C13H16BrFO3/c1-13(2,3)18-11(16)6-8-5-9(15)7-10(14)12(8)17-4/h5,7H,6H2,1-4H3
InChIKeyYFBOEVQOCHUEGH-UHFFFAOYSA-N
MW319.17 g/mol
LogP3.48
Rot. Bonds3

About tert-butyl 2-(3-bromo-5-fluoro-2-methoxyphenyl)acetate

tert-butyl 2-(3-bromo-5-fluoro-2-methoxyphenyl)acetate (PubChem CID 155390184) has the molecular formula C13H16BrFO3 and a molecular weight of 319.17 g/mol. Its IUPAC name is tert-butyl 2-(3-bromo-5-fluoro-2-methoxyphenyl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(3-bromo-5-fluoro-2-methoxyphenyl)acetate
PubChem CID155390184
Molecular FormulaC13H16BrFO3
Molecular Weight319.17 g/mol
Exact Mass318.03
IUPAC Nametert-butyl 2-(3-bromo-5-fluoro-2-methoxyphenyl)acetate
SMILESCOc1c(Br)cc(F)cc1CC(=O)OC(C)(C)C
InChIInChI=1S/C13H16BrFO3/c1-13(2,3)18-11(16)6-8-5-9(15)7-10(14)12(8)17-4/h5,7H,6H2,1-4H3
InChIKeyYFBOEVQOCHUEGH-UHFFFAOYSA-N
XLogP3.48
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.17
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl 2-(3-bromo-5-fluoro-2-methoxyphenyl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 2-(2-bromo-5-fluorophenyl)acetate
CID 176515254
3-(3-bromo-5-fluoro-2-methoxyphenyl)propanoic acid
CID 84714596
1-(3,5-difluoro-2-methoxyphenyl)propan-2-one
CID 83880632
1-(3-bromo-2,5-dimethoxyphenyl)propan-2-one
CID 83903980
4-methoxy-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzoic acid
CID 159878985
1-(3-bromo-5-fluoro-2-methoxyphenyl)propan-2-amine
CID 83902061
methyl 2-(5-fluoro-3-formyl-2-methoxyphenyl)acetate
CID 171010529
ethyl 2-(3-bromo-2-methoxy-5-methylphenyl)acetate
CID 13360648
3-(3-bromo-5-fluoro-2-methoxyphenyl)propanenitrile
CID 84805686
tert-butyl 2-(4,6-dimethoxypyrimidin-2-yl)acetate
CID 133060482
1,3-bis[(3-bromo-5-chloro-2-methoxyphenyl)methyl]-5-fluoro-2-methoxybenzene
CID 13064236
tert-butyl 2-(5-fluoropyrimidin-2-yl)acetate
CID 121231620

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3-bromo-5-fluoro-2-methoxyphenyl)acetate?
The IUPAC name of tert-butyl 2-(3-bromo-5-fluoro-2-methoxyphenyl)acetate (CID 155390184) is tert-butyl 2-(3-bromo-5-fluoro-2-methoxyphenyl)acetate.
What is the SMILES notation for tert-butyl 2-(3-bromo-5-fluoro-2-methoxyphenyl)acetate?
The canonical SMILES for tert-butyl 2-(3-bromo-5-fluoro-2-methoxyphenyl)acetate is COc1c(Br)cc(F)cc1CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(3-bromo-5-fluoro-2-methoxyphenyl)acetate?
The InChIKey is YFBOEVQOCHUEGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFO3/c1-13(2,3)18-11(16)6-8-5-9(15)7-10(14)12(8)17-4/h5,7H,6H2,1-4H3.
What are the key properties of tert-butyl 2-(3-bromo-5-fluoro-2-methoxyphenyl)acetate?
tert-butyl 2-(3-bromo-5-fluoro-2-methoxyphenyl)acetate has a molecular weight of 319.17 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3-bromo-5-fluoro-2-methoxyphenyl)acetate is sourced from PubChem (CID 155390184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).