ethyl 2-bromo-2-fluoro-3-hydroxy-5-methylhexanoate

C9H16BrFO3 — CID 85304378

IUPACethyl 2-bromo-2-fluoro-3-hydroxy-5-methylhexanoate
SMILESCCOC(=O)C(F)(Br)C(O)CC(C)C
InChIInChI=1S/C9H16BrFO3/c1-4-14-8(13)9(10,11)7(12)5-6(2)3/h6-7,12H,4-5H2,1-3H3
InChIKeyYXELPMKKHUDQCA-UHFFFAOYSA-N
MW271.13 g/mol
LogP2.02
Rot. Bonds5

About ethyl 2-bromo-2-fluoro-3-hydroxy-5-methylhexanoate

ethyl 2-bromo-2-fluoro-3-hydroxy-5-methylhexanoate (PubChem CID 85304378) has the molecular formula C9H16BrFO3 and a molecular weight of 271.13 g/mol. Its IUPAC name is ethyl 2-bromo-2-fluoro-3-hydroxy-5-methylhexanoate.

Molecular Properties

Compound Nameethyl 2-bromo-2-fluoro-3-hydroxy-5-methylhexanoate
PubChem CID85304378
Molecular FormulaC9H16BrFO3
Molecular Weight271.13 g/mol
Exact Mass270.03
IUPAC Nameethyl 2-bromo-2-fluoro-3-hydroxy-5-methylhexanoate
SMILESCCOC(=O)C(F)(Br)C(O)CC(C)C
InChIInChI=1S/C9H16BrFO3/c1-4-14-8(13)9(10,11)7(12)5-6(2)3/h6-7,12H,4-5H2,1-3H3
InChIKeyYXELPMKKHUDQCA-UHFFFAOYSA-N
XLogP2.02
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.13
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze ethyl 2-bromo-2-fluoro-3-hydroxy-5-methylhexanoate 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 2-bromo-2-fluoro-3-hydroxy-5-methylhexanoate?
The IUPAC name of ethyl 2-bromo-2-fluoro-3-hydroxy-5-methylhexanoate (CID 85304378) is ethyl 2-bromo-2-fluoro-3-hydroxy-5-methylhexanoate.
What is the SMILES notation for ethyl 2-bromo-2-fluoro-3-hydroxy-5-methylhexanoate?
The canonical SMILES for ethyl 2-bromo-2-fluoro-3-hydroxy-5-methylhexanoate is CCOC(=O)C(F)(Br)C(O)CC(C)C.
What is the InChIKey of ethyl 2-bromo-2-fluoro-3-hydroxy-5-methylhexanoate?
The InChIKey is YXELPMKKHUDQCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16BrFO3/c1-4-14-8(13)9(10,11)7(12)5-6(2)3/h6-7,12H,4-5H2,1-3H3.
What are the key properties of ethyl 2-bromo-2-fluoro-3-hydroxy-5-methylhexanoate?
ethyl 2-bromo-2-fluoro-3-hydroxy-5-methylhexanoate has a molecular weight of 271.13 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-bromo-2-fluoro-3-hydroxy-5-methylhexanoate is sourced from PubChem (CID 85304378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).