ethyl (2S,3R)-2-bromo-2-fluoro-3-hydroxy-5-methylhexanoate

C9H16BrFO3 — CID 10989352

IUPACethyl (2S,3R)-2-bromo-2-fluoro-3-hydroxy-5-methylhexanoate
SMILESCCOC(=O)[C@@](F)(Br)[C@H](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/t7-,9-/m1/s1
InChIKeyYXELPMKKHUDQCA-VXNVDRBHSA-N
MW271.13 g/mol
LogP2.02
Rot. Bonds5

About ethyl (2S,3R)-2-bromo-2-fluoro-3-hydroxy-5-methylhexanoate

ethyl (2S,3R)-2-bromo-2-fluoro-3-hydroxy-5-methylhexanoate (PubChem CID 10989352) has the molecular formula C9H16BrFO3 and a molecular weight of 271.13 g/mol. Its IUPAC name is ethyl (2S,3R)-2-bromo-2-fluoro-3-hydroxy-5-methylhexanoate.

Molecular Properties

Compound Nameethyl (2S,3R)-2-bromo-2-fluoro-3-hydroxy-5-methylhexanoate
PubChem CID10989352
Molecular FormulaC9H16BrFO3
Molecular Weight271.13 g/mol
Exact Mass270.03
IUPAC Nameethyl (2S,3R)-2-bromo-2-fluoro-3-hydroxy-5-methylhexanoate
SMILESCCOC(=O)[C@@](F)(Br)[C@H](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/t7-,9-/m1/s1
InChIKeyYXELPMKKHUDQCA-VXNVDRBHSA-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 (2S,3R)-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 (2S,3R)-2-bromo-2-fluoro-3-hydroxy-5-methylhexanoate?
The IUPAC name of ethyl (2S,3R)-2-bromo-2-fluoro-3-hydroxy-5-methylhexanoate (CID 10989352) is ethyl (2S,3R)-2-bromo-2-fluoro-3-hydroxy-5-methylhexanoate.
What is the SMILES notation for ethyl (2S,3R)-2-bromo-2-fluoro-3-hydroxy-5-methylhexanoate?
The canonical SMILES for ethyl (2S,3R)-2-bromo-2-fluoro-3-hydroxy-5-methylhexanoate is CCOC(=O)[C@@](F)(Br)[C@H](O)CC(C)C.
What is the InChIKey of ethyl (2S,3R)-2-bromo-2-fluoro-3-hydroxy-5-methylhexanoate?
The InChIKey is YXELPMKKHUDQCA-VXNVDRBHSA-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/t7-,9-/m1/s1.
What are the key properties of ethyl (2S,3R)-2-bromo-2-fluoro-3-hydroxy-5-methylhexanoate?
ethyl (2S,3R)-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 (2S,3R)-2-bromo-2-fluoro-3-hydroxy-5-methylhexanoate is sourced from PubChem (CID 10989352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).