ethyl 3-(4-bromo-3-fluorophenyl)-2-methylbutanoate

C13H16BrFO2 — CID 67635327

IUPACethyl 3-(4-bromo-3-fluorophenyl)-2-methylbutanoate
SMILESCCOC(=O)C(C)C(C)c1ccc(Br)c(F)c1
InChIInChI=1S/C13H16BrFO2/c1-4-17-13(16)9(3)8(2)10-5-6-11(14)12(15)7-10/h5-9H,4H2,1-3H3
InChIKeyIADBZLZRWLXDOB-UHFFFAOYSA-N
MW303.17 g/mol
LogP3.89
Rot. Bonds4

About ethyl 3-(4-bromo-3-fluorophenyl)-2-methylbutanoate

ethyl 3-(4-bromo-3-fluorophenyl)-2-methylbutanoate (PubChem CID 67635327) has the molecular formula C13H16BrFO2 and a molecular weight of 303.17 g/mol. Its IUPAC name is ethyl 3-(4-bromo-3-fluorophenyl)-2-methylbutanoate.

Molecular Properties

Compound Nameethyl 3-(4-bromo-3-fluorophenyl)-2-methylbutanoate
PubChem CID67635327
Molecular FormulaC13H16BrFO2
Molecular Weight303.17 g/mol
Exact Mass302.03
IUPAC Nameethyl 3-(4-bromo-3-fluorophenyl)-2-methylbutanoate
SMILESCCOC(=O)C(C)C(C)c1ccc(Br)c(F)c1
InChIInChI=1S/C13H16BrFO2/c1-4-17-13(16)9(3)8(2)10-5-6-11(14)12(15)7-10/h5-9H,4H2,1-3H3
InChIKeyIADBZLZRWLXDOB-UHFFFAOYSA-N
XLogP3.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.17
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze ethyl 3-(4-bromo-3-fluorophenyl)-2-methylbutanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-bromo-3-fluorophenyl)-2-methylbutanoate?
The IUPAC name of ethyl 3-(4-bromo-3-fluorophenyl)-2-methylbutanoate (CID 67635327) is ethyl 3-(4-bromo-3-fluorophenyl)-2-methylbutanoate.
What is the SMILES notation for ethyl 3-(4-bromo-3-fluorophenyl)-2-methylbutanoate?
The canonical SMILES for ethyl 3-(4-bromo-3-fluorophenyl)-2-methylbutanoate is CCOC(=O)C(C)C(C)c1ccc(Br)c(F)c1.
What is the InChIKey of ethyl 3-(4-bromo-3-fluorophenyl)-2-methylbutanoate?
The InChIKey is IADBZLZRWLXDOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFO2/c1-4-17-13(16)9(3)8(2)10-5-6-11(14)12(15)7-10/h5-9H,4H2,1-3H3.
What are the key properties of ethyl 3-(4-bromo-3-fluorophenyl)-2-methylbutanoate?
ethyl 3-(4-bromo-3-fluorophenyl)-2-methylbutanoate has a molecular weight of 303.17 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-bromo-3-fluorophenyl)-2-methylbutanoate is sourced from PubChem (CID 67635327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).